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9-ethyl-3-nitro-carbazole
9-ethyl-3-nitro-carbazole ID: AN-42335
CAS:86-20-4
Supplier:AN PharmaTech Co Ltd

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SMILES:[O-][N+](=O)c1cc2c(n(c3c2cccc3)CC)cc1	66573
FORMULA: C14H12N2O2
MASS: 240.2573
EXACT MASS: 240.0898776
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.6780     4.5899     0.0000 
   N   4    1.0000     1.0000     4.0534     0.0000 
   C   5    3.6784     3.6671     1.0000     3.0693     0.0000 
   C   6    5.0982     4.6615     1.0001     4.3260     1.6181     0.0000 
   C   7    3.5321     3.0659     1.6180     2.7152     0.9999     1.6181 
   C   8    4.4919     3.8102     1.6180     3.6215     1.6180     1.0000 
   C   9    5.3100     5.4487     1.0000     4.8115     1.7820     1.7821 
   C  10    2.6864     2.0245     2.6083     1.7702     1.7760     2.6437 
   C  11    3.0659     3.5321     1.8587     2.7152     1.0416     2.6437 
   C  12    6.1238     5.5813     1.8588     5.3226     2.6437     1.0416 
   C  13    5.0466     4.0284     2.6083     4.0921     2.6437     1.7760 
   C  14    1.7321     1.7321     3.0555     1.0001     2.0692     3.3792 
   C  15    2.0245     2.6864     2.7661     1.7702     1.8001     3.3792 
   C  16    6.2867     6.3192     1.7321     5.7433     2.6767     2.0886 
   C  17    6.5595     5.7521     2.7661     5.6715     3.3792     1.8001 
   C  18    6.0803     5.0572     3.0556     5.1317     3.3792     2.0692 
   H  19    4.8054     5.0905     1.0812     4.3816     1.4935     2.0509 
   H  20    5.5865     5.8816     1.5967     5.1784     2.2510     2.3986 
   H  21    2.8754     1.8115     3.0736     1.8859     2.3300     2.9362 
   H  22    3.4291     4.0839     2.0229     3.2148     1.4558     2.9362 
   H  23    6.5349     6.1028     2.0230     5.7805     2.9362     1.4558 
   H  24    4.8439     3.6579     3.0736     3.8586     2.9362     2.3300 
   H  25    1.8115     2.8753     3.2869     1.8858     2.3594     3.9632 
   H  26    6.4379     6.6254     2.1115     5.9780     2.9586     2.6370 
   H  27    6.8956     6.8765     2.2901     6.3315     3.2623     2.4703 
   H  28    6.1942     6.0611     1.5201     5.5682     2.5191     1.5937 
   H  29    7.1794     6.3515     3.2870     6.2888     3.9632     2.3594 
   H  30    6.4697     5.3224     3.6741     5.4976     3.9631     2.6892 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.5876     2.5876     0.0000 
   C  10    1.0416     1.8587     3.5285     0.0000 
   C  11    1.7760     2.6083     2.2728     2.0694     0.0000 
   C  12    2.6084     1.7761     2.2729     3.5958     3.6489     0.0000 
   C  13    1.8588     1.0417     3.5285     2.3699     3.5958     2.0694 
   C  14    1.8000     2.7660     3.8165     1.0416     1.8001     4.3972 
   C  15    2.0693     3.0556     3.3014     1.8002     1.0416     4.4192 
   C  16    3.3317     3.0608     1.0001     4.3390     3.2683     2.0884 
   C  17    3.0557     2.0694     3.3015     3.9012     4.4192     1.0416 
   C  18    2.7661     1.8001     3.8166     3.3968     4.3972     1.8001 
   H  19    2.4337     2.6728     0.6199     3.2669     1.7409     2.7361 
   H  20    3.1347     3.2016     0.6200     4.0255     2.5211     2.8113 
   H  21    1.4559     2.0230     4.0335     0.6200     2.6894     3.7990 
   H  22    2.3299     3.0735     2.1494     2.6893     0.6200     3.8790 
   H  23    3.0736     2.3299     2.1494     4.0933     3.8790     0.6200 
   H  24    2.0231     1.4559     4.0335     2.2495     3.7990     2.6894 
   H  25    2.6893     3.6741     3.7134     2.3594     1.4559     4.9986 
   H  26    3.7285     3.5762     1.1767     4.6953     3.3750     2.7079 
   H  27    3.8517     3.4684     1.6200     4.8769     3.8866     2.2061 
   H  28    3.0114     2.5916     1.1767     4.0468     3.2775     1.4694 
   H  29    3.6742     2.6894     3.7135     4.5187     4.9986     1.4559 
   H  30    3.2869     2.3594     4.4332     3.8119     4.9675     2.3594 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.3968     0.0000 
   C  15    3.9012     1.0416     0.0000 
   C  16    3.8369     4.7435     4.2897     0.0000 
   C  17    1.8002     4.8354     5.0547     3.1059     0.0000 
   C  18    1.0416     4.4109     4.8354     3.8550     1.0416     0.0000 
   H  19    3.6833     3.4040     2.7822     1.5967     3.7300     4.1198 
   H  20    4.1485     4.2005     3.5619     1.0813     3.8511     4.4176 
   H  21    2.2495     1.4559     2.3594     4.7842     3.9421     3.2898 
   H  22    4.0933     2.3593     1.4558     3.1407     4.7361     4.8260 
   H  23    2.6893     4.8260     4.7361     1.7040     1.4558     2.3593 
   H  24    0.6200     3.2898     3.9421     4.4126     2.3594     1.4559 
   H  25    4.5187     1.4558     0.6200     4.7128     5.6622     5.4554 
   H  26    4.4057     4.9863     4.4159     0.6201     3.7255     4.4674 
   H  27    4.1393     5.3315     4.9048     0.6200     3.1423     4.0060 
   H  28    3.2867     4.5725     4.2511     0.6200     2.4865     3.2455 
   H  29    2.3594     5.4554     5.6622     3.3698     0.6200     1.4558 
   H  30    1.4559     4.8461     5.3471     4.4379     1.4559     0.6201 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    3.8219     4.5599     0.0000 
   H  22    1.5448     2.2455     3.3093     0.0000 
   H  23    2.7006     2.5974     4.3451     4.0183     0.0000 
   H  24    4.1251     4.6507     1.9731     4.3451     3.3093     0.0000 
   H  25    3.1495     3.8946     2.8788     1.6658     5.2874     4.5445 
   H  26    1.6343     0.8924     5.1829     3.1341     2.3139     4.9667 
   H  27    2.2127     1.6309     5.2913     3.7575     1.6864     4.7393 
   H  28    1.7880     1.5201     4.4368     3.2671     1.1056     3.8787 
   H  29    4.1918     4.2220     4.5445     5.2874     1.6658     2.8788 
   H  30    4.7397     5.0315     3.6205     5.4158     2.8787     1.6658 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.7742     0.0000 
   H  27    5.3324     0.8768     0.0000 
   H  28    4.7326     1.2400     0.8768     0.0000 
   H  29    6.2667     3.9779     3.2941     2.7672     0.0000 
   H  30    5.9661     5.0542     4.5525     3.8229     1.6657     0.0000 




ATOMIC CHARGES
   O   1   -0.5760391002
   O   2    0.0414411858
   N   3   -0.3400441595
   N   4    0.0796136310
   C   5    0.0504982965
   C   6    0.0500799382
   C   7    0.0139984699
   C   8    0.0078050881
   C   9    0.0210242873
   C  10    0.0253124410
   C  11   -0.0311663940
   C  12   -0.0375724320
   C  13   -0.0519936850
   C  14    0.2738574947
   C  15    0.0175649095
   C  16   -0.0470760697
   C  17   -0.0597775036
   C  18   -0.0610565041
   H  19    0.0489083156
   H  20    0.0489083156
   H  21    0.0691991197
   H  22    0.0640378392
   H  23    0.0638273090
   H  24    0.0624269723
   H  25    0.0685821966
   H  26    0.0246801154
   H  27    0.0246801154
   H  28    0.0246801154
   H  29    0.0618220336
   H  30    0.0617776581


BOND ANGLES
   5    3    6  Car  Nar  Car    108.001
   5    3    9  Car  Nar   C3    126.001
   6    3    9  Car  Nar   C3    125.998
   1    4    2   O-  Ntr   O2    120.006
   1    4   14   O-  Ntr  Car    119.995
   2    4   14   O2  Ntr  Car    119.999
   3    5    7  Nar  Car  Car    108.001
   3    5   11  Nar  Car  Car    131.113
   7    5   11  Car  Car  Car    120.886
   3    6    8  Nar  Car  Car    107.992
   3    6   12  Nar  Car  Car    131.116
   8    6   12  Car  Car  Car    120.892
   5    7    8  Car  Car  Car    108.000
   5    7   10  Car  Car  Car    120.889
   8    7   10  Car  Car  Car    131.111
   6    8    7  Car  Car  Car    108.006
   6    8   13  Car  Car  Car    120.879
   7    8   13  Car  Car  Car    131.116
   3    9   16  Nar   C3   C3    119.998
   3    9   19  Nar   C3   HC     80.004
   3    9   20  Nar   C3   HC    160.004
  16    9   19   C3   C3   HC    159.998
  16    9   20   C3   C3   HC     79.998
  19    9   20   HC   C3   HC     80.000
   7   10   14  Car  Car  Car    119.548
   7   10   21  Car  Car   HC    120.226
  14   10   21  Car  Car   HC    120.226
   5   11   15  Car  Car  Car    119.554
   5   11   22  Car  Car   HC    120.219
  15   11   22  Car  Car   HC    120.227
   6   12   17  Car  Car  Car    119.554
   6   12   23  Car  Car   HC    120.219
  17   12   23  Car  Car   HC    120.227
   8   13   18  Car  Car  Car    119.552
   8   13   24  Car  Car   HC    120.222
  18   13   24  Car  Car   HC    120.226
   4   14   10  Ntr  Car  Car    120.214
   4   14   15  Ntr  Car  Car    120.220
  10   14   15  Car  Car  Car    119.565
  11   15   14  Car  Car  Car    119.558
  11   15   25  Car  Car   HC    120.224
  14   15   25  Car  Car   HC    120.218
   9   16   26   C3   C3   HC     90.001
   9   16   27   C3   C3   HC    179.974
   9   16   28   C3   C3   HC     90.004
  26   16   27   HC   C3   HC     89.995
  26   16   28   HC   C3   HC    179.974
  27   16   28   HC   C3   HC     90.000
  12   17   18  Car  Car  Car    119.558
  12   17   29  Car  Car   HC    120.224
  18   17   29  Car  Car   HC    120.218
  13   18   17  Car  Car  Car    119.565
  13   18   30  Car  Car   HC    120.214
  17   18   30  Car  Car   HC    120.221


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