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Pigment Red 3
Pigment Red 3 ID: API-45710
CAS:2425-85-6
Supplier:APIchem

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SMILES:O=C1C(=NNc2c([N+](=O)[O-])cc(cc2)C)c2c(C=C1)cccc2	ChemMol.com
FORMULA: C17H13N3O3
MASS: 307.3034
EXACT MASS: 307.0956913
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    1.7320     1.7320     0.0000 
   N   4    1.7321     3.0000     1.7321     0.0000 
   N   5    2.0000     4.0000     2.6458     1.0000     0.0000 
   N   6    2.6457     1.0000     1.0000     2.0000     3.0000     0.0000 
   C   7    2.6458     5.5677     4.0000     2.6457     1.7320     4.5826 
   C   8    3.0000     6.2450     4.5826     3.4641     2.6457     5.2915 
   C   9    1.7321     4.5826     3.0000     1.7320     1.0000     3.6056 
   C  10    2.6458     2.6458     2.0000     1.0000     1.7320     1.7321 
   C  11    3.0000     1.7320     1.7320     1.7321     2.6458     1.0000 
   C  12    4.5826     3.0000     3.4641     3.0000     3.6055     2.6458 
   C  13    3.4923     6.0070     4.5978     3.0072     2.0073     5.0071 
   C  14    2.6458     6.0828     4.3589     3.6055     3.0000     5.1962 
   C  15    1.0001     4.3589     2.6458     2.0000     1.7320     3.4641 
   C  16    4.0416     7.2552     5.6113     4.4033     3.5080     6.2893 
   C  17    4.0000     2.0000     2.6457     2.6458     3.4641     1.7320 
   C  18    3.4641     3.4641     3.0000     1.7320     2.0000     2.6458 
   C  19    4.3589     3.6055     3.6056     2.6457     3.0000     3.0000 
   C  20    1.7321     5.1962     3.4641     3.0000     2.6457     4.3589 
   C  21    4.4241     7.0486     5.6238     4.0487     3.0488     6.0486 
   C  22    4.6536     7.6168     6.0693     4.6476     3.6691     6.6240 
   C  23    5.5678     3.6056     4.3589     4.0000     4.5826     3.4641 
   H  24    3.5459     5.7198     4.4323     2.7518     1.7865     4.7260 
   H  25    3.1408     6.6018     4.8708     4.2100     3.6200     5.7415 
   H  26    4.3433     1.7732     2.8292     3.1408     4.0130     1.8397 
   H  27    4.3808     7.6935     6.0159     4.9111     4.0532     6.7454 
   H  28    3.5192     4.0130     3.3533     1.8396     1.7732     3.1408 
   H  29    4.8708     4.2100     4.2100     3.1407     3.3533     3.6200 
   H  30    1.2347     2.7430     1.2347     0.6201     1.4158     1.7732 
   H  31    1.8397     5.2330     3.5191     3.3533     3.1408     4.4726 
   H  32    4.9367     7.3800     6.0347     4.3962     3.4079     6.3837 
   H  33    5.2634     8.2335     6.6893     5.2588     4.2751     7.2397 
   H  34    5.5055     3.1879     4.1517     4.0478     4.7390     3.1995 
   H  35    6.1810     4.0601     4.9340     4.6200     5.1927     4.0131 
   H  36    5.6972     4.0751     4.6403     4.0478     4.5067     3.8121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    3.4641     4.3589     2.6457     0.0000 
   C  11    4.3589     5.1962     3.4641     1.0001     0.0000 
   C  12    5.2915     6.2450     4.5826     2.0000     1.7321     0.0000 
   C  13    1.0417     1.7761     1.7603     3.6019     4.5812     5.1802 
   C  14    1.7320     1.0000     2.0000     4.5826     5.2915     6.5574 
   C  15    1.7320     2.0000     1.0000     3.0000     3.6056     5.0000 
   C  16    1.7760     1.0416     2.6902     5.2401     6.1271     7.0425 
   C  17    5.1962     6.0828     4.3589     1.7321     1.0000     1.0001 
   C  18    3.6055     4.5826     3.0000     1.0000     1.7321     1.7320 
   C  19    4.5826     5.5678     4.0000     1.7320     2.0000     1.0000 
   C  20    2.0000     1.7320     1.7320     4.0000     4.5826     6.0000 
   C  21    1.8001     2.0694     2.7087     4.6206     5.6078     6.1046 
   C  22    2.0693     1.8001     3.0693     5.3518     6.3072     6.9803 
   C  23    6.2450     7.2111     5.5678     3.0000     2.6458     1.0000 
   H  24    1.4559     2.3301     1.8711     3.2036     4.2006     4.6524 
   H  25    2.2901     1.4158     2.6200     5.1927     5.8809     7.1725 
   H  26    5.7415     6.6018     4.8708     2.2901     1.4158     1.4158 
   H  27    2.3300     1.4559     3.1811     5.7817     6.6422     7.6188 
   H  28    3.2069     4.2029     2.7431     1.4157     2.2901     2.2900 
   H  29    4.8212     5.8193     4.3433     2.2900     2.6200     1.4157 
   H  30    2.8292     3.5192     1.8397     1.4158     1.8397     3.3533 
   H  31    2.6200     2.2901     2.2901     4.3433     4.8212     6.3328 
   H  32    2.3594     2.6893     3.2062     4.8642     5.8629     6.1910 
   H  33    2.6893     2.3594     3.6893     5.9431     6.9065     7.5268 
   H  34    6.4445     7.3846     5.6972     3.0634     2.5121     1.1766 
   H  35    6.8428     7.8144     6.1810     3.6200     3.2380     1.6200 
   H  36    6.1022     7.0878     5.5055     3.0634     2.9083     1.1766 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6903     0.0000 
   C  15    2.6799     1.7320     0.0000 
   C  16    2.0693     1.7603     3.0415     0.0000 
   C  17    5.2838     6.2450     4.5826     6.9722     0.0000 
   C  18    3.4483     5.0000     3.6055     5.3334     2.0000     0.0000 
   C  19    4.3383     6.0000     4.5826     6.2860     1.7321     1.0000 
   C  20    3.0416     1.0000     1.0000     2.6799     5.5678     4.5826 
   C  21    1.0416     3.0693     3.5321     1.8001     6.2774     4.3831 
   C  22    1.8001     2.7087     3.6766     1.0416     7.0585     5.2484 
   C  23    6.0634     7.5498     6.0000     7.9791     1.7321     2.6457 
   H  24    0.6200     3.1812     2.8621     2.6893     4.8307     2.9279 
   H  25    3.1851     0.6200     2.2901     1.8548     6.8428     5.6200 
   H  26    5.8746     6.7056     5.0104     7.5158     0.6200     2.6200 
   H  27    2.6893     1.8710     3.3912     0.6200     7.5119     5.9200 
   H  28    2.9235     4.7206     3.4849     4.8804     2.6200     0.6200 
   H  29    4.4468     6.3328     5.0104     6.4614     2.2901     1.4158 
   H  30    3.3674     3.4849     1.7733     4.5169     2.8292     2.2901 
   H  31    3.6616     1.4158     1.4158     3.1710     5.8193     5.0104 
   H  32    1.4559     3.6893     4.0814     2.3593     6.4582     4.5036 
   H  33    2.3594     3.2062     4.2806     1.4558     7.6398     5.7973 
   H  34    6.3566     7.6458     6.0319     8.2041     1.5201     2.9083 
   H  35    6.6277     8.1660     6.6200     8.5670     2.2901     3.2380 
   H  36    5.8218     7.5040     6.0319     7.7971     2.1115     2.5121 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.5678     0.0000 
   C  21    5.2125     3.6766     0.0000 
   C  22    6.1308     3.5321     1.0417     0.0000 
   C  23    1.7320     7.0000     6.9444     7.8592     0.0000 
   H  24    3.7767     3.3913     1.4558     2.3594     5.5077     0.0000 
   H  25    6.6200     1.4158     3.4192     2.8837     8.1660     3.7143 
   H  26    2.2901     5.9770     6.8768     7.6389     1.8397     5.4347 
   H  27    6.8816     2.8620     2.3594     1.4558     8.5648     3.3093 
   H  28    1.4158     4.4186     3.8179     4.7185     3.1407     2.3708 
   H  29    0.6200     5.9770     5.2410     6.2074     1.8396     3.8522 
   H  30    3.1408     2.7431     4.3980     4.8893     4.3433     3.2009 
   H  31    5.9770     0.6201     4.2811     4.0793     7.3297     4.0042 
   H  32    5.2551     4.2806     0.6200     1.4559     6.9759     1.6658 
   H  33    6.6539     4.0814     1.4560     0.6201     8.3856     2.8788 
   H  34    2.1114     7.0274     7.2793     8.1566     0.6200     5.8281 
   H  35    2.2901     7.6200     7.4849     8.4177     0.6200     6.0603 
   H  36    1.5200     7.0274     6.6505     7.6007     0.6200     5.2414 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    7.2920     0.0000 
   H  27    1.7531     8.0424     0.0000 
   H  28    5.3371     3.2400     5.4812     0.0000 
   H  29    6.9508     2.8059     7.0699     1.6200     0.0000 
   H  30    4.0601     3.2380     4.9739     2.4522     3.6739     0.0000 
   H  31    1.6200     6.1810     3.2669     4.9003     6.4201     3.0000 
   H  32    4.0334     7.0692     2.8788     3.9070     5.2102     4.8006 
   H  33    3.2971     8.2259     1.6658     5.2496     6.6960     5.5084 
   H  34    8.2549     1.4245     8.7742     3.4624     2.3470     4.3108 
   H  35    8.7828     2.2901     9.1571     3.7058     2.2900     4.9592 
   H  36    8.1237     2.3470     8.3960     2.9170     1.4244     4.4626 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.8891     0.0000 
   H  33    4.6049     1.6658     0.0000 
   H  34    7.3105     7.3547     8.7033     0.0000 
   H  35    7.9482     7.4883     8.9328     0.8768     0.0000 
   H  36    7.4010     6.6335     8.1030     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.2855754799
   O   2   -0.5759885323
   O   3    0.0415046620
   N   4   -0.2307508732
   N   5   -0.1779883590
   N   6    0.0815896076
   C   7    0.0127665441
   C   8   -0.0155707757
   C   9    0.1359298058
   C  10    0.1253488173
   C  11    0.2956238730
   C  12   -0.0439211612
   C  13   -0.0518289581
   C  14   -0.0502780683
   C  15    0.2062511846
   C  16   -0.0539609263
   C  17    0.0204766048
   C  18   -0.0322709071
   C  19   -0.0566178468
   C  20   -0.0121483995
   C  21   -0.0610997446
   C  22   -0.0611649056
   C  23   -0.0394953427
   H  24    0.0624290370
   H  25    0.0624782999
   H  26    0.0688496968
   H  27    0.0623625270
   H  28    0.0638757415
   H  29    0.0620830340
   H  30    0.1746164333
   H  31    0.0656532603
   H  32    0.0617771003
   H  33    0.0617763008
   H  34    0.0277559167
   H  35    0.0277559167
   H  36    0.0277559167


BOND ANGLES
   5    4   10   N2  Npl  Car    120.001
   5    4   30   N2  Npl   HC    120.002
  10    4   30  Car  Npl   HC    119.997
   4    5    9  Npl   N2   C2    120.001
   2    6    3   O-  Ntr   O2    120.001
   2    6   11   O-  Ntr  Car    119.999
   3    6   11   O2  Ntr  Car    120.001
   8    7    9  Car  Car   C2    120.001
   8    7   13  Car  Car  Car    120.884
   9    7   13   C2  Car  Car    119.116
   7    8   14  Car  Car   C2    120.001
   7    8   16  Car  Car  Car    120.879
  14    8   16   C2  Car  Car    119.120
   5    9    7   N2   C2  Car    120.001
   5    9   15   N2   C2   C2    120.001
   7    9   15  Car   C2   C2    119.999
   4   10   11  Npl  Car  Car    119.998
   4   10   18  Npl  Car  Car    120.001
  11   10   18  Car  Car  Car    120.001
   6   11   10  Ntr  Car  Car    120.001
   6   11   17  Ntr  Car  Car    120.001
  10   11   17  Car  Car  Car    119.998
  17   12   19  Car  Car  Car    120.001
  17   12   23  Car  Car   C3    119.998
  19   12   23  Car  Car   C3    120.001
   7   13   21  Car  Car  Car    119.558
   7   13   24  Car  Car   HC    120.218
  21   13   24  Car  Car   HC    120.223
   8   14   20  Car   C2   C2    119.999
   8   14   25  Car   C2   HC    120.001
  20   14   25   C2   C2   HC    120.001
   1   15    9   O2   C2   C2    120.001
   1   15   20   O2   C2   C2    119.998
   9   15   20   C2   C2   C2    120.001
   8   16   22  Car  Car  Car    119.563
   8   16   27  Car  Car   HC    120.214
  22   16   27  Car  Car   HC    120.223
  11   17   12  Car  Car  Car    119.998
  11   17   26  Car  Car   HC    120.002
  12   17   26  Car  Car   HC    120.000
  10   18   19  Car  Car  Car    120.001
  10   18   28  Car  Car   HC    119.998
  19   18   28  Car  Car   HC    120.002
  12   19   18  Car  Car  Car    120.001
  12   19   29  Car  Car   HC    119.998
  18   19   29  Car  Car   HC    120.002
  14   20   15   C2   C2   C2    120.001
  14   20   31   C2   C2   HC    120.002
  15   20   31   C2   C2   HC    119.997
  13   21   22  Car  Car  Car    119.558
  13   21   32  Car  Car   HC    120.230
  22   21   32  Car  Car   HC    120.213
  16   22   21  Car  Car  Car    119.558
  16   22   33  Car  Car   HC    120.222
  21   22   33  Car  Car   HC    120.221
  12   23   34  Car   C3   HC     90.000
  12   23   35  Car   C3   HC    179.974
  12   23   36  Car   C3   HC     90.000
  34   23   35   HC   C3   HC     90.000
  34   23   36   HC   C3   HC    179.974
  35   23   36   HC   C3   HC     90.000


TORSION ANGLES
  10    4    5    9    179.974
  30    4    5    9      0.026
   5    4   10   11    179.974
   5    4   10   18      0.026
  30    4   10   11      0.026
  30    4   10   18    179.974
   4    5    9    7    179.974
   4    5    9   15      0.026
   2    6   11   10    179.974
   2    6   11   17      0.026
   3    6   11   10      0.026
   3    6   11   17    179.974
   9    7    8   14      0.026
   9    7    8   16    179.974
  13    7    8   14    179.974
  13    7    8   16      0.026
   8    7    9    5    179.974
   8    7    9   15      0.026
  13    7    9    5      0.026
  13    7    9   15    179.974
   8    7   13   21      0.026
   8    7   13   24    179.974
   9    7   13   21    179.974
   9    7   13   24      0.026
   7    8   14   20      0.026
   7    8   14   25    179.974
  16    8   14   20    179.974
  16    8   14   25      0.026
   7    8   16   22      0.026
   7    8   16   27    179.974
  14    8   16   22    179.974
  14    8   16   27      0.026
   5    9   15    1      0.026
   5    9   15   20    179.974
   7    9   15    1    179.974
   7    9   15   20      0.026
   4   10   11    6      0.026
   4   10   11   17    179.974
  18   10   11    6    179.974
  18   10   11   17      0.026
   4   10   18   19    179.974
   4   10   18   28      0.026
  11   10   18   19      0.026
  11   10   18   28    179.974
   6   11   17   12    179.974
   6   11   17   26      0.026
  10   11   17   12      0.026
  10   11   17   26    179.974
  19   12   17   11      0.026
  19   12   17   26    179.974
  23   12   17   11    179.974
  23   12   17   26      0.026
  17   12   19   18      0.026
  17   12   19   29    179.974
  23   12   19   18    179.974
  23   12   19   29      0.026
  17   12   23   34      0.026
  17   12   23   35    180.000
  17   12   23   36    179.974
  19   12   23   34    179.974
  19   12   23   35    180.000
  19   12   23   36      0.026
   7   13   21   22      0.026
   7   13   21   32    179.974
  24   13   21   22    179.974
  24   13   21   32      0.026
   8   14   20   15      0.026
   8   14   20   31    179.974
  25   14   20   15    179.974
  25   14   20   31      0.026
   1   15   20   14    179.974
   1   15   20   31      0.026
   9   15   20   14      0.026
   9   15   20   31    179.974
   8   16   22   21      0.026
   8   16   22   33    179.974
  27   16   22   21    179.974
  27   16   22   33      0.026
  10   18   19   12      0.026
  10   18   19   29    179.974
  28   18   19   12    179.974
  28   18   19   29      0.026
  13   21   22   16      0.026
  13   21   22   33    179.974
  32   21   22   16    179.974
  32   21   22   33      0.026