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N-(2-methoxy-5-methyl-phenyl)-3-oxo-butanamide
N-(2-methoxy-5-methyl-phenyl)-3-oxo-butanamide ID: AN-25702
CAS:85968-72-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1c(NC(=O)CC(=O)C)cc(cc1)C)C	242248
FORMULA: C12H15NO3
MASS: 221.2524
EXACT MASS: 221.1051933
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    5.0001     1.7321     0.0000 
   N   4    2.0000     1.7320     3.0000     0.0000 
   C   5    1.7321     2.0000     3.6056     1.0000     0.0000 
   C   6    3.0000     2.6457     4.3589     2.6457     1.7320     0.0000 
   C   7    1.0000     3.0000     4.5827     1.7321     1.0001     2.0000 
   C   8    2.6458     1.7320     3.4641     1.7320     1.0000     1.0000 
   C   9    2.6458     3.4641     5.1962     3.0000     2.0000     1.0000 
   C  10    1.7320     3.6056     5.2916     2.6458     1.7321     1.7321 
   C  11    3.6056     1.7320     1.7321     1.7320     2.6457     4.0000 
   C  12    3.0000     1.0000     2.0000     1.0000     1.7320     3.0000 
   C  13    4.0000     3.0000     4.5826     3.4641     2.6457     1.0000 
   C  14    4.5826     2.0000     1.0001     2.6457     3.4641     4.5826 
   C  15    5.2915     3.0000     1.7321     3.4641     4.3589     5.5678 
   C  16    1.0000     4.5826     6.0000     3.0000     2.6458     3.6055 
   H  17    3.1408     1.2347     2.9436     1.8396     1.4157     1.4158 
   H  18    1.7732     2.2901     3.3533     0.6201     1.4158     3.1408 
   H  19    3.1408     4.0130     5.7415     3.6200     2.6200     1.4158 
   H  20    1.8397     4.2100     5.8809     3.1408     2.2901     2.2901 
   H  21    3.8981     2.3451     2.0296     2.1828     3.1512     4.5875 
   H  22    3.1102     2.0295     2.3452     1.4155     2.4059     3.9399 
   H  23    4.0477     3.5505     5.1724     3.8121     2.9083     1.1766 
   H  24    4.6201     3.3533     4.8212     4.0130     3.2380     1.6200 
   H  25    4.0478     2.4825     4.0019     3.1995     2.5121     1.1766 
   H  26    5.7166     3.0634     1.5201     3.8121     4.6402     5.6972 
   H  27    5.7745     3.6200     2.2901     4.0130     4.9340     6.1810 
   H  28    4.9080     3.0634     2.1115     3.1995     4.1517     5.5055 
   H  29    1.1766     4.7390     6.0320     3.0634     2.9083     4.0750 
   H  30    1.6199     5.1927     6.6200     3.6200     3.2380     4.0601 
   H  31    1.1766     4.5067     6.0320     3.0634     2.5121     3.1879 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    1.0000     2.0000     1.0001     0.0000 
   C  11    3.4641     3.0000     4.5826     4.3589     0.0000 
   C  12    2.6458     2.0000     3.6055     3.4641     1.0000     0.0000 
   C  13    3.0000     1.7320     1.7320     2.6458     4.5826     3.6055 
   C  14    4.3589     3.6055     5.2915     5.1962     1.0000     1.7320 
   C  15    5.1962     4.5826     6.2450     6.0828     1.7320     2.6457 
   C  16    1.7320     3.4641     3.0000     2.0000     4.5826     4.0000 
   H  17    2.2901     0.6200     2.2900     2.6200     2.7431     1.7732 
   H  18    1.8397     2.2901     3.3533     2.8292     1.8397     1.4158 
   H  19    2.2901     2.2901     0.6200     1.4158     5.1927     4.2100 
   H  20    1.4158     2.6200     1.4158     0.6200     4.8708     4.0130 
   H  21    3.8917     3.5889     5.1245     4.8281     0.6200     1.5967 
   H  22    3.1021     2.9561     4.3997     4.0506     0.6200     1.0812 
   H  23    3.0634     2.1114     1.5200     2.5121     5.0675     4.0750 
   H  24    3.6201     2.2901     2.2901     3.2380     5.0104     4.0601 
   H  25    3.0634     1.5200     2.1114     2.9083     4.1339     3.1879 
   H  26    5.5323     4.7390     6.4445     6.3723     2.1114     2.9083 
   H  27    5.7415     5.1927     6.8428     6.6486     2.2901     3.2380 
   H  28    4.9156     4.5067     6.1022     5.8449     1.5200     2.5121 
   H  29    2.1114     3.8121     3.5505     2.5557     4.5067     4.0478 
   H  30    2.2900     4.0130     3.3533     2.3715     5.1927     4.6200 
   H  31    1.5200     3.1995     2.4825     1.4955     4.7390     4.0477 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0000     0.0000 
   C  15    6.0000     1.0000     0.0000 
   C  16    4.5826     5.5677     6.2450     0.0000 
   H  17    1.8397     3.2069     4.2029     4.0130     0.0000 
   H  18    4.0130     2.8292     3.5192     2.7430     2.4522     0.0000 
   H  19    1.8396     5.8808     6.8428     3.3533     2.8059     3.9665 
   H  20    3.1408     5.7415     6.6018     1.7732     3.2400     3.2380 
   H  21    5.1957     1.0813     1.4156     4.8384     3.3572     2.1355 
   H  22    4.6339     1.5968     2.1829     4.0630     2.8258     1.3414 
   H  23    0.6200     5.5456     6.5442     4.5067     2.3470     4.3170 
   H  24    0.6201     5.3371     6.3328     5.1928     2.2901     4.5802 
   H  25    0.6200     4.4739     5.4719     4.7390     1.4245     3.7870 
   H  26    6.0319     1.1766     0.6200     6.6898     4.2961     3.9475 
   H  27    6.6200     1.6200     0.6200     6.7055     4.8212     4.0130 
   H  28    6.0319     1.1766     0.6200     5.8322     4.2001     3.1552 
   H  29    5.0675     5.5055     6.1022     0.6200     4.3170     2.6913 
   H  30    5.0104     6.1809     6.8428     0.6200     4.5801     3.3532 
   H  31    4.1339     5.6972     6.4445     0.6200     3.7869     2.9282 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    5.7400     5.3074     0.0000 
   H  22    5.0188     4.5177     0.7971     0.0000 
   H  23    1.4244     2.9170     5.6718     5.0654     0.0000 
   H  24    2.2901     3.7059     5.6293     5.1153     0.8769     0.0000 
   H  25    2.3470     3.4624     4.7529     4.2492     1.2399     0.8768 
   H  26    7.0254     6.9178     1.9301     2.6421     6.6027     6.3105 
   H  27    7.4443     7.1535     1.8777     2.6726     7.1636     6.9508 
   H  28    6.7127     6.3310     1.0254     1.8217     6.5442     6.4152 
   H  29    3.9391     2.3825     4.6866     3.9441     5.0373     5.6842 
   H  30    3.6200     2.0000     5.4321     4.6636     4.8732     5.6083 
   H  31    2.7824     1.1752     5.0622     4.2695     4.0019     4.7316 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.4719     0.0000 
   H  27    6.0910     0.8768     0.0000 
   H  28    5.5417     1.2400     0.8768     0.0000 
   H  29    5.1724     6.5860     6.5219     5.6451     0.0000 
   H  30    5.2180     7.2968     7.2920     6.4166     0.8768     0.0000 
   H  31    4.3510     6.8484     6.9399     6.0771     1.2399     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   O   1   -0.4932549792
   O   2   -0.2750126015
   O   3   -0.2971995897
   N   4   -0.2822295360
   C   5    0.0758232267
   C   6   -0.0484681982
   C   7    0.1412062913
   C   8   -0.0339800129
   C   9   -0.0552661158
   C  10   -0.0178532517
   C  11    0.0823894139
   C  12    0.2244275234
   C  13   -0.0396478966
   C  14    0.1390437921
   C  15   -0.0055764267
   C  16    0.0788754424
   H  17    0.0639856743
   H  18    0.1549186086
   H  19    0.0621342363
   H  20    0.0654699489
   H  21    0.0435993618
   H  22    0.0435993618
   H  23    0.0277540154
   H  24    0.0277540154
   H  25    0.0277540154
   H  26    0.0305902438
   H  27    0.0305902438
   H  28    0.0305902438
   H  29    0.0659943164
   H  30    0.0659943164
   H  31    0.0659943164


BOND ANGLES
   7    1   16  Car   O3   C3    119.999
   5    4   12  Car  Nam   C2    120.001
   5    4   18  Car  Nam   HC    119.997
  12    4   18   C2  Nam   HC    120.002
   4    5    7  Nam  Car  Car    119.998
   4    5    8  Nam  Car  Car    120.001
   7    5    8  Car  Car  Car    120.001
   8    6    9  Car  Car  Car    120.001
   8    6   13  Car  Car   C3    120.001
   9    6   13  Car  Car   C3    119.999
   1    7    5   O3  Car  Car    120.001
   1    7   10   O3  Car  Car    120.001
   5    7   10  Car  Car  Car    119.998
   5    8    6  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    119.998
   6    8   17  Car  Car   HC    120.002
   6    9   10  Car  Car  Car    120.001
   6    9   19  Car  Car   HC    120.001
  10    9   19  Car  Car   HC    119.998
   7   10    9  Car  Car  Car    119.998
   7   10   20  Car  Car   HC    120.002
   9   10   20  Car  Car   HC    120.000
  12   11   14   C2   C3   C2    120.001
  12   11   21   C2   C3   HC    159.996
  12   11   22   C2   C3   HC     79.997
  14   11   21   C2   C3   HC     80.004
  14   11   22   C2   C3   HC    160.002
  21   11   22   HC   C3   HC     79.999
   2   12    4   O2   C2  Nam    119.999
   2   12   11   O2   C2   C3    120.001
   4   12   11  Nam   C2   C3    120.001
   6   13   23  Car   C3   HC     89.999
   6   13   24  Car   C3   HC    179.974
   6   13   25  Car   C3   HC     90.001
  23   13   24   HC   C3   HC     90.005
  23   13   25   HC   C3   HC    179.974
  24   13   25   HC   C3   HC     89.995
   3   14   11   O2   C2   C3    120.001
   3   14   15   O2   C2   C3    119.998
  11   14   15   C3   C2   C3    120.001
  14   15   26   C2   C3   HC     90.000
  14   15   27   C2   C3   HC    179.974
  14   15   28   C2   C3   HC     90.000
  26   15   27   HC   C3   HC     90.000
  26   15   28   HC   C3   HC    179.974
  27   15   28   HC   C3   HC     90.000
   1   16   29   O3   C3   HC     90.001
   1   16   30   O3   C3   HC    179.974
   1   16   31   O3   C3   HC     89.999
  29   16   30   HC   C3   HC     90.000
  29   16   31   HC   C3   HC    179.974
  30   16   31   HC   C3   HC     90.000


TORSION ANGLES
  16    1    7    5    179.974
  16    1    7   10      0.026
   7    1   16   29    179.974
   7    1   16   30      0.026
   7    1   16   31      0.026
  12    4    5    7    179.974
  12    4    5    8      0.026
  18    4    5    7      0.026
  18    4    5    8    179.974
   5    4   12    2      0.026
   5    4   12   11    179.974
  18    4   12    2    179.974
  18    4   12   11      0.026
   4    5    7    1      0.026
   4    5    7   10    179.974
   8    5    7    1    179.974
   8    5    7   10      0.026
   4    5    8    6    179.974
   4    5    8   17      0.026
   7    5    8    6      0.026
   7    5    8   17    179.974
   9    6    8    5      0.026
   9    6    8   17    179.974
  13    6    8    5    179.974
  13    6    8   17      0.026
   8    6    9   10      0.026
   8    6    9   19    179.974
  13    6    9   10    179.974
  13    6    9   19      0.026
   8    6   13   23    179.974
   8    6   13   24      0.026
   8    6   13   25      0.026
   9    6   13   23      0.026
   9    6   13   24    179.974
   9    6   13   25    179.974
   1    7   10    9    179.974
   1    7   10   20      0.026
   5    7   10    9      0.026
   5    7   10   20    179.974
   6    9   10    7      0.026
   6    9   10   20    179.974
  19    9   10    7    179.974
  19    9   10   20      0.026
  14   11   12    2      0.026
  14   11   12    4    179.974
  21   11   12    2    179.974
  21   11   12    4      0.026
  22   11   12    2    179.974
  22   11   12    4      0.026
  12   11   14    3      0.026
  12   11   14   15    179.974
  21   11   14    3    179.974
  21   11   14   15      0.026
  22   11   14    3    179.974
  22   11   14   15      0.026
   3   14   15   26      0.026
   3   14   15   27    180.000
   3   14   15   28    179.974
  11   14   15   26    179.974
  11   14   15   27    180.000
  11   14   15   28      0.026