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4-(4-Oxocyclohexyl)benzonitrile
4-(4-Oxocyclohexyl)benzonitrile ID: API-32156
CAS:73204-07-6
Supplier:APIchem

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SMILES:O=C1CCC(CC1)c1ccc(cc1)C#N	ChemMol.com
FORMULA: C13H13NO
MASS: 199.2484
EXACT MASS: 199.0997140
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    8.0000     0.0000 
   C   3    3.0000     5.0000     0.0000 
   C   4    2.6457     5.5678     1.0000     0.0000 
   C   5    2.6457     5.5678     1.0000     1.7320     0.0000 
   C   6    1.7320     6.5574     1.7320     1.0000     2.0000     0.0000 
   C   7    1.7320     6.5574     1.7320     2.0000     1.0000     1.7320 
   C   8    4.0000     4.0000     1.0000     1.7320     1.7320     2.6457 
   C   9    1.0000     7.0000     2.0000     1.7320     1.7320     1.0000 
   C  10    4.5826     3.6055     1.7320     2.0000     2.6457     3.0000 
   C  11    4.5826     3.6055     1.7320     2.6457     2.0000     3.4641 
   C  12    5.5678     2.6457     2.6457     3.0000     3.4641     4.0000 
   C  13    5.5678     2.6457     2.6457     3.4641     3.0000     4.3589 
   C  14    6.0000     2.0000     3.0000     3.6055     3.6055     4.5826 
   C  15    7.0000     1.0000     4.0000     4.5826     4.5826     5.5678 
   H  16    3.3533     4.7206     0.6201     0.8743     1.6200     1.8397 
   H  17    3.2657     5.0342     1.0813     0.6200     2.0295     1.5967 
   H  18    2.8113     5.7988     1.5968     0.6200     2.3451     1.0812 
   H  19    2.8113     5.7988     1.5968     2.3451     0.6200     2.5068 
   H  20    3.2657     5.0342     1.0812     2.0294     0.6200     2.5067 
   H  21    2.1829     6.5606     2.0295     1.0812     2.5068     0.6200 
   H  22    1.4156     7.1642     2.3451     1.5967     2.5068     0.6200 
   H  23    1.4155     7.1642     2.3451     2.5067     1.5967     2.0294 
   H  24    2.1829     6.5606     2.0295     2.5068     1.0812     2.3451 
   H  25    4.4187     4.0601     1.8397     1.7733     2.8292     2.7431 
   H  26    4.4186     4.0601     1.8396     2.8291     1.7732     3.5191 
   H  27    5.9770     2.6009     3.1408     3.3533     4.0130     4.3433 
   H  28    5.9770     2.6008     3.1407     4.0130     3.3533     4.8707 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.0000     3.0000     0.0000 
   C  10    3.4641     1.0000     3.6055     0.0000 
   C  11    3.0000     1.0000     3.6055     1.7320     0.0000 
   C  12    4.3589     1.7320     4.5826     1.0000     2.0000     0.0000 
   C  13    4.0000     1.7320     4.5826     2.0000     1.0000     1.7320 
   C  14    4.5826     2.0000     5.0000     1.7320     1.7320     1.0000 
   C  15    5.5678     3.0000     6.0000     2.6457     2.6457     1.7320 
   H  16    2.2901     0.8743     2.3716     1.2346     1.8397     2.2146 
   H  17    2.5068     1.4156     2.3451     1.4332     2.4059     2.4267 
   H  18    2.5068     2.1829     2.0295     2.1944     3.1512     3.1671 
   H  19    1.0812     2.1829     2.0295     3.1512     2.1944     3.8917 
   H  20    1.5967     1.4155     2.3451     2.4059     1.4332     3.1021 
   H  21    2.3451     2.8113     1.5968     2.9561     3.7220     3.9399 
   H  22    2.0295     3.2657     1.0813     3.5889     4.0761     4.5875 
   H  23    0.6200     3.2657     1.0812     4.0760     3.5889     4.9779 
   H  24    0.6200     2.8113     1.5968     3.7220     2.9561     4.5429 
   H  25    3.5192     1.4158     3.4849     0.6201     2.2901     1.4158 
   H  26    2.7431     1.4157     3.4849     2.2900     0.6200     2.6199 
   H  27    4.8708     2.2901     5.0104     1.4158     2.6200     0.6201 
   H  28    4.3433     2.2900     5.0104     2.6199     1.4158     2.2900 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   H  16    2.6009     2.7431     3.7289     0.0000 
   H  17    3.1022     3.1102     4.0630     0.5869     0.0000 
   H  18    3.8917     3.8982     4.8385     1.3134     0.7971     0.0000 
   H  19    3.1671     3.8982     4.8385     2.2129     2.6463     2.9532 
   H  20    2.4267     3.1102     4.0630     1.6309     2.1561     2.6462 
   H  21    4.5429     4.6339     5.5908     1.9444     1.5278     0.7846 
   H  22    4.9779     5.1957     6.1774     2.4530     2.1652     1.5278 
   H  23    4.5875     5.1957     6.1774     2.8867     3.0556     2.9498 
   H  24    3.9399     4.6339     5.5908     2.6367     2.9499     3.0556 
   H  25    2.6200     2.2901     3.1408     1.2346     1.1541     1.7992 
   H  26    1.4158     2.2900     3.1407     2.1302     2.7169     3.3946 
   H  27    2.2901     1.4158     1.8397     2.6457     2.7467     3.4185 
   H  28    0.6200     1.4157     1.8396     3.1644     3.6870     4.4690 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.0556     2.9498     0.0000 
   H  22    2.9499     3.0556     0.7971     0.0000 
   H  23    1.5278     2.1652     2.6462     2.1561     0.0000 
   H  24    0.7846     1.5278     2.9532     2.6463     0.7971     0.0000 
   H  25    3.3947     2.7169     2.5833     3.2887     4.1067     3.8679 
   H  26    1.7992     1.1541     3.8678     4.1067     3.2887     2.5834 
   H  27    4.4691     3.6870     4.2029     4.9034     5.4857     5.0943 
   H  28    3.4185     2.7467     5.0942     5.4857     4.9034     4.2029 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    1.6200     3.2400     0.0000 
   H  28    3.2400     1.6200     2.8059     0.0000 



ATOMIC CHARGES
   O   1   -0.2974101019
   N   2   -0.1908691522
   C   3   -0.0150814246
   C   4   -0.0395185926
   C   5   -0.0395185926
   C   6    0.0063684958
   C   7    0.0063684958
   C   8   -0.0441769340
   C   9    0.1334089518
   C  10   -0.0570917005
   C  11   -0.0570917005
   C  12   -0.0440862696
   C  13   -0.0440862696
   C  14    0.0517917894
   C  15    0.0991535666
   H  16    0.0348998645
   H  17    0.0275062493
   H  18    0.0275062493
   H  19    0.0275062493
   H  20    0.0275062493
   H  21    0.0341705318
   H  22    0.0341705318
   H  23    0.0341705318
   H  24    0.0341705318
   H  25    0.0620745671
   H  26    0.0620745671
   H  27    0.0630416578
   H  28    0.0630416578


BOND ANGLES
   4    3    5   C3   C3   C3    119.999
   4    3    8   C3   C3  Car    120.001
   4    3   16   C3   C3   HC     59.998
   5    3    8   C3   C3  Car    120.001
   5    3   16   C3   C3   HC    179.974
   8    3   16  Car   C3   HC     60.003
   3    4    6   C3   C3   C3    120.001
   3    4   17   C3   C3   HC     80.004
   3    4   18   C3   C3   HC    160.002
   6    4   17   C3   C3   HC    159.996
   6    4   18   C3   C3   HC     79.997
  17    4   18   HC   C3   HC     79.999
   3    5    7   C3   C3   C3    120.001
   3    5   19   C3   C3   HC    160.002
   3    5   20   C3   C3   HC     79.995
   7    5   19   C3   C3   HC     79.997
   7    5   20   C3   C3   HC    160.004
  19    5   20   HC   C3   HC     80.007
   4    6    9   C3   C3   C2    120.001
   4    6   21   C3   C3   HC     79.997
   4    6   22   C3   C3   HC    159.996
   9    6   21   C2   C3   HC    160.002
   9    6   22   C2   C3   HC     80.004
  21    6   22   HC   C3   HC     79.999
   5    7    9   C3   C3   C2    120.001
   5    7   23   C3   C3   HC    160.004
   5    7   24   C3   C3   HC     79.997
   9    7   23   C2   C3   HC     79.995
   9    7   24   C2   C3   HC    160.002
  23    7   24   HC   C3   HC     80.007
   3    8   10   C3  Car  Car    120.001
   3    8   11   C3  Car  Car    120.001
  10    8   11  Car  Car  Car    119.999
   1    9    6   O2   C2   C3    120.001
   1    9    7   O2   C2   C3    120.001
   6    9    7   C3   C2   C3    119.999
   8   10   12  Car  Car  Car    120.001
   8   10   25  Car  Car   HC    120.002
  12   10   25  Car  Car   HC    119.997
   8   11   13  Car  Car  Car    120.001
   8   11   26  Car  Car   HC    119.998
  13   11   26  Car  Car   HC    120.002
  10   12   14  Car  Car  Car    120.001
  10   12   27  Car  Car   HC    119.997
  14   12   27  Car  Car   HC    120.002
  11   13   14  Car  Car  Car    120.001
  11   13   28  Car  Car   HC    120.002
  14   13   28  Car  Car   HC    119.998
  12   14   13  Car  Car  Car    119.999
  12   14   15  Car  Car   C1    120.001
  13   14   15  Car  Car   C1    120.001
   2   15   14   N1   C1  Car    179.974


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