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5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one ID: AN-49558
CAS:1622-61-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(C2=NCC(=O)Nc3c2cc([N+](=O)[O-])cc3)cccc1	2802
FORMULA: C15H10ClN3O3
MASS: 315.7112
EXACT MASS: 315.0410689
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.8835     0.0000 
   O   3    2.6792     6.3120     0.0000 
   O   4    1.5622     6.2569     1.7321     0.0000 
   N   5    3.4202     1.6935     4.6190     4.6643     0.0000 
   N   6    2.9982     2.6580     5.3020     4.5576     2.2469     0.0000 
   N   7    1.6823     5.7248     1.0000     1.0000     4.0604     4.4226 
   C   8    1.6574     3.2295     3.5322     3.0660     1.8018     1.8019 
   C   9    2.4845     2.6579     3.6785     3.6673     0.9999     2.2470 
   C  10    2.0000     3.2296     4.3549     3.5580     2.2469     1.0000 
   C  11    1.7321     4.1969     4.3826     3.2205     3.2296     1.6935 
   C  12    0.7180     4.2550     2.6864     2.0246     2.7323     2.6541 
   C  13    2.7577     3.3377     3.0659     3.5321     1.6782     3.2822 
   C  14    3.7359     1.6934     5.7470     5.2563     1.8019     1.0000 
   C  15    1.3678     4.7256     1.7320     1.7320     3.0610     3.5771 
   C  16    3.8938     1.0001     5.4783     5.2977     1.0000     1.8019 
   C  17    2.3323     4.3388     2.0245     2.6864     2.6513     3.8304 
   C  18    1.0001     4.9318     3.6488     2.2939     3.7087     2.6196 
   C  19    2.6458     4.5921     5.3237     4.0239     3.9353     1.9342 
   C  20    1.7321     5.8741     4.0689     2.4441     4.7048     3.4248 
   C  21    3.0001     5.5921     5.6201     4.1115     4.8855     2.9341 
   C  22    2.6458     6.1628     5.0687     3.4344     5.2146     3.5501 
   H  23    0.2495     4.6704     2.8754     1.8116     3.2407     2.7488 
   H  24    3.8709     1.7370     4.7460     4.9995     0.6201     2.8548 
   H  25    3.3763     3.2671     3.4292     4.0840     1.7511     3.6768 
   H  26    4.0293     2.0903     6.2090     5.5813     2.4219     1.0528 
   H  27    4.3455     1.3295     6.2743     5.8549     2.0318     1.5816 
   H  28    2.8172     4.7920     1.8115     2.8754     3.1311     4.4446 
   H  29    3.1408     4.3073     5.7984     4.5809     3.8794     1.6997 
   H  30    1.8397     6.3475     3.8114     2.1049     5.0815     3.9788 
   H  31    3.6201     5.9203     6.2349     4.7051     5.3505     3.2825 
   H  32    3.1409     6.7763     5.4154     3.7231     5.8321     4.1528 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.7153     0.0000 
   C   9    3.0694     1.0000     0.0000 
   C  10    3.4474     1.0000     1.8019     0.0000 
   C  11    3.3978     1.6935     2.6580     1.0001     0.0000 
   C  12    1.7702     1.0417     1.7761     1.6782     1.8010     0.0000 
   C  13    2.7152     1.7760     1.0416     2.7323     3.4538     2.0693 
   C  14    4.9617     2.2469     2.2469     1.8019     2.6580     3.2535 
   C  15    1.0000     1.8002     2.0694     2.6513     2.8382     1.0416 
   C  16    4.8219     2.2469     1.8019     2.2469     3.2296     3.2822 
   C  17    1.7702     2.0694     1.8002     3.0610     3.5253     1.8002 
   C  18    2.6491     1.9342     2.9202     1.7321     1.0000     1.4468 
   C  19    4.3280     2.6196     3.5241     1.7320     0.9999     2.7966 
   C  20    3.1109     2.9341     3.9173     2.6457     1.7320     2.3496 
   C  21    4.6252     3.4250     4.3861     2.6458     1.7320     3.3539 
   C  22    4.1067     3.5501     4.5497     3.0000     2.0000     3.1778 
   H  23    1.8859     1.4559     2.3301     1.7511     1.5127     0.6200 
   H  24    4.3031     2.3191     1.3864     2.8547     3.8273     3.1618 
   H  25    3.2148     2.3300     1.4559     3.2407     4.0221     2.6893 
   H  26    5.3774     2.6777     2.8184     2.0318     2.7218     3.6277 
   H  27    5.5227     2.8184     2.6777     2.4219     3.2638     3.8418 
   H  28    1.8858     2.6893     2.3594     3.6806     4.1200     2.3593 
   H  29    4.8129     2.8187     3.6245     1.8397     1.4158     3.1873 
   H  30    2.9146     3.2826     4.2281     3.1408     2.2901     2.5361 
   H  31    5.2415     3.9789     4.9175     3.1408     2.2900     3.9638 
   H  32    4.4876     4.1529     5.1529     3.6201     2.6200     3.7213 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.2535     0.0000 
   C  15    1.8002     4.0246     0.0000 
   C  16    2.6541     0.9999     3.8304     0.0000 
   C  17    1.0416     4.0245     1.0417     3.5771     0.0000 
   C  18    3.4637     3.5241     2.3401     3.9353     3.2345     0.0000 
   C  19    4.3955     2.9202     3.8289     3.7087     4.5221     1.7320 
   C  20    4.4113     4.3860     3.0825     4.8854     4.0644     1.0000 
   C  21    5.1753     3.9174     4.3228     4.7049     5.1485     2.0000 
   C  22    5.1819     4.5497     4.0134     5.2146     4.9539     1.7320 
   H  23    2.6893     3.4941     1.4559     3.6768     2.3594     0.8866 
   H  24    1.6869     2.3191     3.3211     1.3865     2.7258     4.2503 
   H  25    0.6200     3.4940     2.3594     2.7488     1.4559     4.0774 
   H  26    3.8418     0.6200     4.4774     1.5816     4.5665     3.6689 
   H  27    3.6277     0.6199     4.5665     1.0528     4.4774     4.1426 
   H  28    1.4559     4.6024     1.4558     4.0931     0.6199     3.7641 
   H  29    4.5719     2.6138     4.2290     3.4991     4.8262     2.2901 
   H  30    4.5965     4.9175     3.0867     5.3505     4.1141     1.4158 
   H  31    5.7438     4.2281     4.9403     5.0815     5.7537     2.6200 
   H  32    5.7536     5.1528     4.4976     5.8321     5.4701     2.2901 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0001     1.7320     0.0000 
   C  22    1.7321     1.0000     1.0000     0.0000 
   H  23    2.4519     1.7342     2.8694     2.5945     0.0000 
   H  24    4.5529     5.2501     5.4980     5.8004     3.7128     0.0000 
   H  25    4.9398     5.0298     5.7513     5.7901     3.3093     1.5324 
   H  26    2.7630     4.4430     3.7302     4.4685     3.7811     2.9323 
   H  27    3.4541     4.9948     4.4405     5.1212     4.1055     2.4344 
   H  28    5.1191     4.5382     5.7125     5.4615     2.8788     3.1111 
   H  29    0.6200     2.6200     1.4158     2.2901     2.9271     4.4984 
   H  30    2.6200     0.6201     2.2901     1.4158     1.9238     5.5953 
   H  31    1.4158     2.2901     0.6200     1.4158     3.4881     5.9685 
   H  32    2.2901     1.4158     1.4157     0.6200     3.1199     6.4155 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.1055     0.0000 
   H  27    3.7811     0.7731     0.0000 
   H  28    1.6658     5.1573     5.0309     0.0000 
   H  29    5.0743     2.3465     3.0854     5.4378     0.0000 
   H  30    5.2156     5.0118     5.5325     4.5256     3.2400     0.0000 
   H  31    6.3088     3.9597     4.7048     6.3231     1.6200     2.8060 
   H  32    6.3662     5.0483     5.7166     5.9530     2.8059     1.6201 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0828641003
   O   2   -0.2734476561
   O   3   -0.5760390987
   O   4    0.0414411877
   N   5   -0.2833958846
   N   6   -0.2733161541
   N   7    0.0796141141
   C   8    0.0281553029
   C   9    0.0430806775
   C  10    0.0765978738
   C  11    0.0188775408
   C  12    0.0265276497
   C  13   -0.0334268232
   C  14    0.1167498808
   C  15    0.2738917756
   C  16    0.2386391762
   C  17    0.0173732856
   C  18    0.0501324665
   C  19   -0.0511590734
   C  20   -0.0427479186
   C  21   -0.0610507281
   C  22   -0.0603434610
   H  23    0.0692403127
   H  24    0.1548768356
   H  25    0.0638345634
   H  26    0.0604620756
   H  27    0.0604620756
   H  28    0.0685757465
   H  29    0.0624530005
   H  30    0.0632258486
   H  31    0.0617777137
   H  32    0.0618017948


BOND ANGLES
   9    5   16  Car  Nam   C2    128.575
   9    5   24  Car  Nam   HC    115.709
  16    5   24   C2  Nam   HC    115.716
  10    6   14   C2   N2   C3    128.571
   3    7    4   O-  Ntr   O2    120.006
   3    7   15   O-  Ntr  Car    119.999
   4    7   15   O2  Ntr  Car    119.995
   9    8   10  Car  Car   C2    128.573
   9    8   12  Car  Car  Car    120.884
  10    8   12   C2  Car  Car    110.543
   5    9    8  Nam  Car  Car    128.569
   5    9   13  Nam  Car  Car    110.553
   8    9   13  Car  Car  Car    120.879
   6   10    8   N2   C2  Car    128.571
   6   10   11   N2   C2  Car    115.711
   8   10   11  Car   C2  Car    115.718
  10   11   18   C2  Car  Car    119.994
  10   11   19   C2  Car  Car    120.001
  18   11   19  Car  Car  Car    120.005
   8   12   15  Car  Car  Car    119.561
   8   12   23  Car  Car   HC    120.218
  15   12   23  Car  Car   HC    120.221
   9   13   17  Car  Car  Car    119.566
   9   13   25  Car  Car   HC    120.214
  17   13   25  Car  Car   HC    120.221
   6   14   16   N2   C3   C2    128.569
   6   14   26   N2   C3   HC     77.138
   6   14   27   N2   C3   HC    154.283
  16   14   26   C2   C3   HC    154.293
  16   14   27   C2   C3   HC     77.148
  26   14   27   HC   C3   HC     77.145
   7   15   12  Ntr  Car  Car    120.226
   7   15   17  Ntr  Car  Car    120.219
  12   15   17  Car  Car  Car    119.555
   2   16    5   O2   C2  Nam    115.713
   2   16   14   O2   C2   C3    115.714
   5   16   14  Nam   C2   C3    128.573
  13   17   15  Car  Car  Car    119.555
  13   17   28  Car  Car   HC    120.228
  15   17   28  Car  Car   HC    120.217
   1   18   11   Cl  Car  Car    120.004
   1   18   20   Cl  Car  Car    120.000
  11   18   20  Car  Car  Car    119.996
  11   19   21  Car  Car  Car    120.001
  11   19   29  Car  Car   HC    120.007
  21   19   29  Car  Car   HC    119.992
  18   20   22  Car  Car  Car    120.004
  18   20   30  Car  Car   HC    120.003
  22   20   30  Car  Car   HC    119.993
  19   21   22  Car  Car  Car    119.994
  19   21   31  Car  Car   HC    120.001
  22   21   31  Car  Car   HC    120.004
  20   22   21  Car  Car  Car    120.000
  20   22   32  Car  Car   HC    120.010
  21   22   32  Car  Car   HC    119.990


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