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5-Methoxyindole-3-acetonitrile
5-Methoxyindole-3-acetonitrile ID: API-45738
CAS:2436-17-1
Supplier:APIchem

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SMILES:O(c1cc2c([nH]cc2CC#N)cc1)C	ChemMol.com
FORMULA: C11H10N2O
MASS: 186.2099
EXACT MASS: 186.0793130
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.9774     0.0000 
   N   3    5.9281     3.7387     0.0000 
   C   4    2.6458     1.6118     3.6208     0.0000 
   C   5    3.0000     0.9941     4.1768     1.0000     0.0000 
   C   6    3.5497     1.6095     2.6458     0.9941     1.6117     0.0000 
   C   7    4.2473     0.9941     2.7450     1.6094     1.6094     0.9940 
   C   8    1.7321     2.5576     4.2437     1.0000     1.7320     1.8227 
   C   9    2.6458     1.8227     5.1653     1.7320     1.0000     2.5575 
   C  10    3.9283     2.5788     2.0000     1.7763     2.5818     1.0000 
   C  11    1.0000     2.9792     5.2196     1.7321     2.0000     2.6956 
   C  12    1.7320     2.6956     5.6196     2.0000     1.7321     2.9792 
   C  13    4.9282     3.0520     1.0000     2.6708     3.3251     1.7321 
   C  14    1.0000     4.5993     6.8831     3.4641     3.6055     4.4208 
   H  15    4.4380     0.6200     4.1222     2.2101     1.4479     2.2072 
   H  16    4.8521     1.4479     2.4148     2.2072     2.2072     1.4478 
   H  17    1.8397     3.0272     4.1165     1.4158     2.2901     1.9872 
   H  18    3.1408     1.9871     5.5671     2.2901     1.4158     3.0271 
   H  19    4.0734     3.1929     1.9884     2.2458     3.1295     1.5968 
   H  20    3.3489     2.6647     2.5913     1.4887     2.4293     1.0813 
   H  21    1.8397     3.2152     6.2393     2.6200     2.2901     3.5979 
   H  22    1.1766     5.0669     7.0789     3.8121     4.0750     4.7260 
   H  23    1.6199     5.0462     7.4810     4.0130     4.0601     4.9852 
   H  24    1.1766     4.1716     6.7389     3.1995     3.1879     4.1858 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5961     0.0000 
   C   9    2.5961     2.0000     0.0000 
   C  10    1.7763     2.2532     3.4782     0.0000 
   C  11    3.3000     1.0001     1.7321     3.2419     0.0000 
   C  12    3.3000     1.7321     1.0001     3.7443     1.0000     0.0000 
   C  13    2.0846     3.2470     4.2883     1.0000     4.2281     4.6691 
   C  14    5.0189     2.6458     3.0000     4.8850     1.7320     2.0000 
   H  15    1.4479     3.1226     2.0432     3.1515     3.4394     3.0069 
   H  16    0.6200     3.1773     3.1773     1.9693     3.9140     3.9140 
   H  17    2.8921     0.6200     2.6200     2.1272     1.4158     2.2901 
   H  18    2.8921     2.6200     0.6200     3.9873     2.2901     1.4158 
   H  19    2.3930     2.5120     3.9761     0.6200     3.5109     4.1324 
   H  20    2.0449     1.7284     3.2183     0.6200     2.7284     3.3361 
   H  21    3.8842     2.2901     1.4158     4.3603     1.4158     0.6200 
   H  22    5.4043     2.9083     3.5505     5.0820     2.1114     2.5557 
   H  23    5.5341     3.2380     3.3533     5.4859     2.2900     2.3715 
   H  24    4.6840     2.5121     2.4825     4.7612     1.5200     1.4955 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.8839     0.0000 
   H  15    3.5302     4.9774     0.0000 
   H  16    1.9634     5.6361     1.7221     0.0000 
   H  17    3.1201     2.8292     3.6199     3.4234     0.0000 
   H  18    4.7377     3.3533     2.0175     3.4234     3.2400     0.0000 
   H  19    1.0812     5.0605     3.7703     2.5445     2.2337     4.5143 
   H  20    1.5967     4.3211     3.2744     2.3802     1.5254     3.7772 
   H  21    5.2887     1.7732     3.4575     4.4924     2.8059     1.6200 
   H  22    6.0802     0.6200     5.4815     6.0140     2.9660     3.9391 
   H  23    6.4831     0.6200     5.3784     6.1537     3.4457     3.6200 
   H  24    5.7481     0.6201     4.5023     5.3040     2.8251     2.7823 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    4.7361     3.9391     0.0000 
   H  22    5.1860     4.4901     2.3825     0.0000 
   H  23    5.6748     4.9294     2.0000     0.8768     0.0000 
   H  24    5.0093     4.2369     1.1751     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4950905254
   N   2   -0.3603346596
   N   3   -0.1962243166
   C   4    0.0072423111
   C   5    0.0469871226
   C   6   -0.0085106914
   C   7    0.0068798086
   C   8   -0.0105108154
   C   9   -0.0343384836
   C  10    0.0617845611
   C  11    0.1207918385
   C  12   -0.0179803531
   C  13    0.0672531219
   C  14    0.0787865213
   H  15    0.1653432736
   H  16    0.0810040252
   H  17    0.0660665607
   H  18    0.0639345233
   H  19    0.0467359937
   H  20    0.0467359937
   H  21    0.0654647339
   H  22    0.0659931520
   H  23    0.0659931520
   H  24    0.0659931520


BOND ANGLES
  11    1   14  Car   O3   C3    119.999
   5    2    7  Car  Nar  Car    108.092
   5    2   15  Car  Nar   HC    125.954
   7    2   15  Car  Nar   HC    125.953
   5    4    6  Car  Car  Car    107.850
   5    4    8  Car  Car  Car    120.001
   6    4    8  Car  Car  Car    132.149
   2    5    4  Nar  Car  Car    107.855
   2    5    9  Nar  Car  Car    132.144
   4    5    9  Car  Car  Car    120.001
   4    6    7  Car  Car  Car    108.101
   4    6   10  Car  Car   C3    125.951
   7    6   10  Car  Car   C3    125.947
   2    7    6  Nar  Car  Car    108.101
   2    7   16  Nar  Car   HC    125.948
   6    7   16  Car  Car   HC    125.951
   4    8   11  Car  Car  Car    120.001
   4    8   17  Car  Car   HC    120.001
  11    8   17  Car  Car   HC    119.998
   5    9   12  Car  Car  Car    120.001
   5    9   18  Car  Car   HC    120.001
  12    9   18  Car  Car   HC    119.998
   6   10   13  Car   C3   C1    120.007
   6   10   19  Car   C3   HC    159.995
   6   10   20  Car   C3   HC     80.002
  13   10   19   C1   C3   HC     79.998
  13   10   20   C1   C3   HC    159.991
  19   10   20   HC   C3   HC     79.992
   1   11    8   O3  Car  Car    120.001
   1   11   12   O3  Car  Car    120.001
   8   11   12  Car  Car  Car    119.998
   9   12   11  Car  Car  Car    119.998
   9   12   21  Car  Car   HC    120.000
  11   12   21  Car  Car   HC    120.002
   3   13   10   N1   C1   C3    179.974
   1   14   22   O3   C3   HC     90.001
   1   14   23   O3   C3   HC    179.974
   1   14   24   O3   C3   HC     90.004
  22   14   23   HC   C3   HC     90.000
  22   14   24   HC   C3   HC    179.974
  23   14   24   HC   C3   HC     89.995


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