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4-(2,5-diethoxy-4-nitro-phenyl)morpholine
4-(2,5-diethoxy-4-nitro-phenyl)morpholine ID: AN-42333
CAS:86-16-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CCN(CC1)c1c(OCC)cc([N+](=O)[O-])c(OCC)c1	66571
FORMULA: C14H20N2O5
MASS: 296.3190
EXACT MASS: 296.1372218
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    5.2915     4.0001     0.0000 
   O   4    6.5574     3.6056     3.0000     0.0000 
   O   5    6.5574     4.3589     1.7321     1.7320     0.0000 
   N   6    2.0000     2.0000     3.4641     4.5826     4.5826     0.0000 
   N   7    6.0000     3.4641     2.0000     1.0000     1.0000     4.0000 
   C   8    1.7320     1.7321     4.3589     5.0000     5.2915     1.0000 
   C   9    1.7320     3.0000     3.6056     5.2915     5.0000     1.0000 
   C  10    3.0000     1.7321     2.6458     3.6055     3.6055     1.0000 
   C  11    1.0000     2.6458     5.1962     6.0000     6.2450     1.7320 
   C  12    1.0000     3.6056     4.5826     6.2450     6.0000     1.7320 
   C  13    3.6055     1.0001     3.0000     3.0000     3.4641     1.7320 
   C  14    3.6055     2.6458     1.7321     3.4641     3.0000     1.7320 
   C  15    4.5826     3.0000     1.0001     2.6457     2.0000     2.6457 
   C  16    4.5826     1.7321     2.6458     2.0000     2.6457     2.6457 
   C  17    5.0000     2.6458     1.7321     1.7320     1.7320     3.0000 
   C  18    4.3589     1.0000     4.5826     3.4641     4.5826     3.0000 
   C  19    5.1962     4.5826     1.0000     4.0000     2.6458     3.6056 
   C  20    4.5826     1.7320     5.5678     4.3589     5.5677     3.6055 
   C  21    6.0828     5.5678     1.7320     4.5826     3.0000     4.5826 
   H  22    2.3451     2.9562     2.9898     4.8263     4.4225     1.0813 
   H  23    2.0295     1.6279     4.8282     5.1441     5.6193     1.5968 
   H  24    2.3451     1.1266     4.0507     4.4225     4.8263     1.0813 
   H  25    2.0295     3.5889     3.6167     5.6193     5.1441     1.5968 
   H  26    1.5968     4.0024     4.3997     6.3409     5.9239     2.0295 
   H  27    1.0813     4.1713     5.1245     6.8637     6.5860     2.3451 
   H  28    1.0813     3.1512     5.8078     6.5860     6.8637     2.3451 
   H  29    1.5968     2.4059     5.4395     5.9239     6.3409     2.0295 
   H  30    3.4849     3.1409     1.8397     4.0130     3.3533     1.8397 
   H  31    5.0104     1.8397     3.1409     1.7733     2.8292     3.1408 
   H  32    4.9779     1.5967     4.8385     3.3039     4.6147     3.5888 
   H  33    4.5429     1.0812     4.0630     2.8556     3.9716     2.9560 
   H  34    5.0181     4.8385     1.5967     4.5875     3.2657     3.6167 
   H  35    4.5869     4.0630     1.0812     3.9399     2.8113     2.9898 
   H  36    4.0019     1.5200     5.5055     4.6403     5.6972     3.1879 
   H  37    4.8212     2.2900     6.1810     4.9340     6.1809     4.0601 
   H  38    5.1724     2.1114     5.6973     4.1517     5.5055     4.0750 
   H  39    6.3723     5.5055     1.5200     4.1339     2.4825     4.7390 
   H  40    6.6486     6.1810     2.2900     5.0104     3.3533     5.1927 
   H  41    5.8449     5.6973     2.1114     5.0675     3.5505     4.5067 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.5826     0.0000 
   C   9    4.5826     1.7320     0.0000 
   C  10    3.0000     1.7320     1.7320     0.0000 
   C  11    5.5678     1.0000     2.0000     2.6457     0.0000 
   C  12    5.5678     2.0000     1.0000     2.6457     1.7320     0.0000 
   C  13    2.6457     2.0000     2.6457     1.0000     3.0000     3.4641 
   C  14    2.6457     2.6457     2.0000     1.0000     3.4641     3.0000 
   C  15    1.7320     3.4641     3.0000     1.7320     4.3589     4.0000 
   C  16    1.7320     3.0000     3.4641     1.7320     4.0000     4.3589 
   C  17    1.0000     3.6055     3.6055     2.0000     4.5826     4.5826 
   C  18    3.6056     2.6458     4.0000     2.6458     3.4641     4.5826 
   C  19    3.0000     4.5826     3.4641     3.0000     5.2915     4.3589 
   C  20    4.5826     3.0000     4.5826     3.4641     3.6056     5.0000 
   C  21    3.6055     5.5677     4.3589     4.0000     6.2450     5.1962 
   H  22    4.0630     2.0295     0.6200     1.4156     2.5068     1.5967 
   H  23    4.8385     0.6200     2.3451     2.1829     1.0812     2.5068 
   H  24    4.0630     0.6200     2.0295     1.4156     1.5967     2.5068 
   H  25    4.8385     2.3451     0.6200     2.1829     2.5068     1.0812 
   H  26    5.5908     2.5068     1.0812     2.8113     2.3451     0.6200 
   H  27    6.1774     2.5068     1.5967     3.2657     2.0295     0.6200 
   H  28    6.1774     1.5967     2.5068     3.2657     0.6200     2.0295 
   H  29    5.5908     1.0812     2.5068     2.8113     0.6200     2.3451 
   H  30    3.1408     2.8292     1.7733     1.4158     3.5192     2.7431 
   H  31    1.8397     3.3533     4.0130     2.2901     4.3433     4.8708 
   H  32    3.6167     3.2657     4.5875     3.1512     4.0761     5.1956 
   H  33    2.9898     2.8113     3.9399     2.4059     3.7220     4.6338 
   H  34    3.5888     4.6147     3.3039     3.1671     5.2293     4.1190 
   H  35    2.9560     3.9716     2.8556     2.4267     4.6716     3.7689 
   H  36    4.7390     2.4825     4.1339     3.1995     3.0148     4.4738 
   H  37    5.1927     3.3533     5.0104     4.0130     3.8242     5.3370 
   H  38    4.5067     3.5505     5.0675     3.8121     4.2047     5.5456 
   H  39    3.1879     5.6972     4.6403     4.0477     6.4445     5.5322 
   H  40    4.0601     6.1809     4.9340     4.6200     6.8428     5.7415 
   H  41    4.0750     5.5055     4.1517     4.0478     6.1022     4.9156 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.0000     1.0000     0.0000 
   C  16    1.0000     2.0000     1.7320     0.0000 
   C  17    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  18    1.7321     3.4641     3.6055     2.0000     3.0000     0.0000 
   C  19    3.6055     2.0000     1.7321     3.4641     2.6458     5.2915 
   C  20    2.6458     4.3589     4.5826     3.0000     4.0000     1.0000 
   C  21    4.5826     3.0000     2.6458     4.3589     3.4641     6.2450 
   H  22    2.4059     1.4332     2.4267     3.1022     3.1102     3.9400 
   H  23    2.1944     3.1512     3.8917     3.1671     3.8982     2.3875 
   H  24    1.4332     2.4059     3.1022     2.4267     3.1102     2.0783 
   H  25    3.1512     2.1944     3.1671     3.8917     3.8982     4.5875 
   H  26    3.7220     2.9561     3.9399     4.5429     4.6339     4.9969 
   H  27    4.0761     3.5889     4.5875     4.9779     5.1957     5.1332 
   H  28    3.5889     4.0761     4.9779     4.5875     5.1957     3.8917 
   H  29    2.9561     3.7220     4.5429     3.9399     4.6339     3.1021 
   H  30    2.2901     0.6201     1.4158     2.6200     2.2901     4.0131 
   H  31    1.4158     2.6200     2.2901     0.6201     1.4158     1.7732 
   H  32    2.1829     3.8917     3.8981     2.1944     3.1671     0.6199 
   H  33    1.4155     3.1021     3.1101     1.4332     2.4267     0.6200 
   H  34    3.8981     2.1944     2.1829     3.8917     3.1512     5.6193 
   H  35    3.1101     1.4332     1.4155     3.1021     2.4059     4.8263 
   H  36    2.5121     4.1517     4.5067     3.0634     4.0477     1.1766 
   H  37    3.2380     4.9339     5.1927     3.6200     4.6200     1.6199 
   H  38    2.9083     4.6402     4.7390     3.0634     4.0478     1.1766 
   H  39    4.5067     3.0634     2.5121     4.1517     3.1995     6.1022 
   H  40    5.1927     3.6200     3.2380     4.9339     4.0130     6.8428 
   H  41    4.7390     3.0634     2.9083     4.6402     3.8121     6.4446 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.2450     0.0000 
   C  21    1.0000     7.2111     0.0000 
   H  22    2.8556     4.6339     3.7688     0.0000 
   H  23    5.1245     2.5563     6.1177     2.6463     0.0000 
   H  24    4.3998     2.5563     5.3984     2.1562     0.7971     0.0000 
   H  25    3.3039     5.1957     4.1189     0.7971     2.9532     2.6463 
   H  26    4.0506     5.4894     4.8210     1.5278     3.0556     2.9499 
   H  27    4.8281     5.4894     5.6148     2.1652     2.9499     3.0557 
   H  28    5.8749     3.8981     6.8165     3.0557     1.5278     2.1652 
   H  29    5.6350     3.1102     6.6108     2.9499     0.7846     1.5278 
   H  30    1.7732     4.8708     2.7430     1.1541     3.3947     2.7170 
   H  31    4.0131     2.7430     4.8708     3.6871     3.4185     2.7467 
   H  32    5.6193     1.0812     6.5415     4.4927     2.9967     2.6947 
   H  33    4.8263     1.5968     5.7556     3.7846     2.6819     2.1996 
   H  34    0.6199     6.5415     1.0812     2.7302     5.1905     4.5140 
   H  35    0.6200     5.7556     1.5968     2.2430     4.5217     3.8100 
   H  36    6.1022     0.6200     7.0878     4.2493     1.9901     2.1106 
   H  37    6.8428     0.6200     7.8143     5.1153     2.8384     2.9853 
   H  38    6.4446     0.6200     7.3846     5.0655     3.1429     3.0632 
   H  39    1.1766     7.0878     0.6200     4.0301     6.2146     5.4629 
   H  40    1.6199     7.8143     0.6200     4.3542     6.7344     6.0178 
   H  41    1.1766     7.3846     0.6200     3.5966     6.0827     5.4047 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7846     0.0000 
   H  27    1.5278     0.7971     0.0000 
   H  28    2.9499     2.6463     2.1562     0.0000 
   H  29    3.0556     2.9532     2.6463     0.7971     0.0000 
   H  30    1.7992     2.5833     3.2887     4.1068     3.8679     0.0000 
   H  31    4.4691     5.0943     5.4857     4.9034     4.2029     3.2401 
   H  32    5.1652     5.5989     5.7503     4.4882     3.6944     4.4691 
   H  33    4.4926     4.9852     5.2159     4.2096     3.4439     3.6870 
   H  34    3.0401     3.7402     4.5336     5.7859     5.6292     1.7992 
   H  35    2.7302     3.4930     4.2580     5.2551     5.0192     1.1540 
   H  36    4.7529     4.9886     4.9388     3.2849     2.5013     4.6147 
   H  37    5.6292     5.8600     5.7866     4.0287     3.2724     5.4271 
   H  38    5.6718     6.0125     6.0535     4.5132     3.7227     5.1887 
   H  39    4.4712     5.2068     5.9907     7.0349     6.7632     2.9282 
   H  40    4.6606     5.3371     6.1338     7.4079     7.2191     3.3532 
   H  41    3.8351     4.4881     5.2851     6.6489     6.5141     2.6913 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.7992     0.0000 
   H  33    1.1540     0.7971     0.0000 
   H  34    4.4691     5.9934     5.1963     0.0000 
   H  35    3.6870     5.1963     4.3993     0.7971     0.0000 
   H  36    2.9282     1.5200     1.7880     6.3459     5.5768     0.0000 
   H  37    3.3532     1.6309     2.2128     7.1238     6.3426     0.8768 
   H  38    2.6913     0.8924     1.6344     6.7883     5.9935     1.2399 
   H  39    4.6147     6.3459     5.5768     1.5200     1.7880     7.0172 
   H  40    5.4271     7.1238     6.3426     1.6309     2.2128     7.7007 
   H  41    5.1887     6.7883     5.9935     0.8924     1.6344     7.2111 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    7.7007     7.2111     0.0000 
   H  40    8.4200     7.9747     0.8768     0.0000 
   H  41    7.9747     7.6048     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3766722214
   O   2   -0.4901580379
   O   3   -0.4858070354
   O   4   -0.5759391279
   O   5    0.0415666789
   N   6   -0.3226110510
   N   7    0.0835437552
   C   8    0.0358006674
   C   9    0.0358006674
   C  10    0.0760167101
   C  11    0.0633800115
   C  12    0.0633800115
   C  13    0.1480771708
   C  14    0.0114692125
   C  15    0.1994664568
   C  16    0.0628718862
   C  17    0.3177895213
   C  18    0.0868686451
   C  19    0.0870884011
   C  20   -0.0306827194
   C  21   -0.0306796653
   H  22    0.0486242301
   H  23    0.0486242301
   H  24    0.0486242301
   H  25    0.0486242301
   H  26    0.0575332695
   H  27    0.0575332695
   H  28    0.0575332695
   H  29    0.0575332695
   H  30    0.0676076579
   H  31    0.0724231210
   H  32    0.0693521502
   H  33    0.0693521502
   H  34    0.0693550933
   H  35    0.0693550933
   H  36    0.0262257937
   H  37    0.0262257937
   H  38    0.0262257937
   H  39    0.0262258057
   H  40    0.0262258057
   H  41    0.0262258057


BOND ANGLES
  11    1   12   C3   O3   C3    119.999
  13    2   18  Car   O3   C3    120.001
  15    3   19  Car   O3   C3    120.001
   8    6    9   C3  Npl   C3    119.999
   8    6   10   C3  Npl  Car    120.001
   9    6   10   C3  Npl  Car    120.001
   4    7    5   O-  Ntr   O2    119.999
   4    7   17   O-  Ntr  Car    120.001
   5    7   17   O2  Ntr  Car    120.001
   6    8   11  Npl   C3   C3    120.001
   6    8   23  Npl   C3   HC    160.002
   6    8   24  Npl   C3   HC     80.004
  11    8   23   C3   C3   HC     79.997
  11    8   24   C3   C3   HC    159.996
  23    8   24   HC   C3   HC     79.999
   6    9   12  Npl   C3   C3    120.001
   6    9   22  Npl   C3   HC     80.004
   6    9   25  Npl   C3   HC    160.002
  12    9   22   C3   C3   HC    159.996
  12    9   25   C3   C3   HC     79.997
  22    9   25   HC   C3   HC     79.999
   6   10   13  Npl  Car  Car    120.001
   6   10   14  Npl  Car  Car    120.001
  13   10   14  Car  Car  Car    119.999
   1   11    8   O3   C3   C3    120.001
   1   11   28   O3   C3   HC     80.004
   1   11   29   O3   C3   HC    160.002
   8   11   28   C3   C3   HC    159.996
   8   11   29   C3   C3   HC     79.997
  28   11   29   HC   C3   HC     79.999
   1   12    9   O3   C3   C3    120.001
   1   12   26   O3   C3   HC    160.002
   1   12   27   O3   C3   HC     80.004
   9   12   26   C3   C3   HC     79.997
   9   12   27   C3   C3   HC    159.996
  26   12   27   HC   C3   HC     79.999
   2   13   10   O3  Car  Car    120.001
   2   13   16   O3  Car  Car    119.998
  10   13   16  Car  Car  Car    120.001
  10   14   15  Car  Car  Car    120.001
  10   14   30  Car  Car   HC    120.002
  15   14   30  Car  Car   HC    119.997
   3   15   14   O3  Car  Car    119.998
   3   15   17   O3  Car  Car    120.001
  14   15   17  Car  Car  Car    120.001
  13   16   17  Car  Car  Car    120.001
  13   16   31  Car  Car   HC    119.997
  17   16   31  Car  Car   HC    120.002
   7   17   15  Ntr  Car  Car    120.001
   7   17   16  Ntr  Car  Car    120.001
  15   17   16  Car  Car  Car    119.999
   2   18   20   O3   C3   C3    119.999
   2   18   32   O3   C3   HC    160.002
   2   18   33   O3   C3   HC     79.993
  20   18   32   C3   C3   HC     80.000
  20   18   33   C3   C3   HC    160.009
  32   18   33   HC   C3   HC     80.009
   3   19   21   O3   C3   C3    119.999
   3   19   34   O3   C3   HC    160.002
   3   19   35   O3   C3   HC     79.993
  21   19   34   C3   C3   HC     80.000
  21   19   35   C3   C3   HC    160.009
  34   19   35   HC   C3   HC     80.009
  18   20   36   C3   C3   HC     89.999
  18   20   37   C3   C3   HC    179.974
  18   20   38   C3   C3   HC     90.001
  36   20   37   HC   C3   HC     90.000
  36   20   38   HC   C3   HC    179.974
  37   20   38   HC   C3   HC     90.000
  19   21   39   C3   C3   HC     89.999
  19   21   40   C3   C3   HC    179.974
  19   21   41   C3   C3   HC     90.001
  39   21   40   HC   C3   HC     90.000
  39   21   41   HC   C3   HC    179.974
  40   21   41   HC   C3   HC     90.000


TORSION ANGLES
  12    1   11    8      0.026
  12    1   11   28    179.974
  12    1   11   29    179.974
  11    1   12    9      0.026
  11    1   12   26    179.974
  11    1   12   27    179.974
  18    2   13   10    179.974
  18    2   13   16      0.026
  13    2   18   20    179.974
  13    2   18   32      0.026
  13    2   18   33      0.026
  19    3   15   14      0.026
  19    3   15   17    179.974
  15    3   19   21    179.974
  15    3   19   34      0.026
  15    3   19   35      0.026
   9    6    8   11      0.026
   9    6    8   23    179.974
   9    6    8   24    179.974
  10    6    8   11    179.974
  10    6    8   23      0.026
  10    6    8   24      0.026
   8    6    9   12      0.026
   8    6    9   22    179.974
   8    6    9   25    179.974
  10    6    9   12    179.974
  10    6    9   22      0.026
  10    6    9   25      0.026
   8    6   10   13      0.026
   8    6   10   14    179.974
   9    6   10   13    179.974
   9    6   10   14      0.026
   4    7   17   15    179.974
   4    7   17   16      0.026
   5    7   17   15      0.026
   5    7   17   16    179.974
   6    8   11    1      0.026
   6    8   11   28    179.974
   6    8   11   29    179.974
  23    8   11    1    179.974
  23    8   11   28      0.026
  23    8   11   29      0.026
  24    8   11    1    179.974
  24    8   11   28      0.026
  24    8   11   29      0.026
   6    9   12    1      0.026
   6    9   12   26    179.974
   6    9   12   27    179.974
  22    9   12    1    179.974
  22    9   12   26      0.026
  22    9   12   27      0.026
  25    9   12    1    179.974
  25    9   12   26      0.026
  25    9   12   27      0.026
   6   10   13    2      0.026
   6   10   13   16    179.974
  14   10   13    2    179.974
  14   10   13   16      0.026
   6   10   14   15    179.974
   6   10   14   30      0.026
  13   10   14   15      0.026
  13   10   14   30    179.974
   2   13   16   17    179.974
   2   13   16   31      0.026
  10   13   16   17      0.026
  10   13   16   31    179.974
  10   14   15    3    179.974
  10   14   15   17      0.026
  30   14   15    3      0.026
  30   14   15   17    179.974
   3   15   17    7      0.026
   3   15   17   16    179.974
  14   15   17    7    179.974
  14   15   17   16      0.026
  13   16   17    7    179.974
  13   16   17   15      0.026
  31   16   17    7      0.026
  31   16   17   15    179.974
   2   18   20   36      0.026
   2   18   20   37      0.026
   2   18   20   38    179.974
  32   18   20   36    179.974
  32   18   20   37    179.974
  32   18   20   38      0.026
  33   18   20   36    179.974
  33   18   20   37    179.974
  33   18   20   38      0.026
   3   19   21   39      0.026
   3   19   21   40      0.026
   3   19   21   41    179.974
  34   19   21   39    179.974
  34   19   21   40    179.974
  34   19   21   41      0.026
  35   19   21   39    179.974
  35   19   21   40    179.974
  35   19   21   41      0.026