Sign In Join Free

Products Information

Hexahydroindolizin-8-one
Hexahydroindolizin-8-one ID: API-45681
CAS:2407-98-9
Supplier:APIchem

Get a quote


SMILES:O=C1C2N(CCC2)CCC1	ChemMol.com
FORMULA: C8H13NO
MASS: 139.1949
EXACT MASS: 139.0997140
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6457     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    2.1710     1.6117     0.9941     0.0000 
   C   5    3.3393     0.9941     1.6117     1.6094     0.0000 
   C   6    3.1210     1.6095     1.6095     0.9940     0.9940     0.0000 
   C   7    3.0000     1.0000     1.7320     2.5576     1.8228     2.5962 
   C   8    2.6457     1.7320     2.0000     2.9792     2.6956     3.3000 
   C   9    1.0000     1.7320     1.0000     1.8228     2.5576     2.5962 
   C  10    1.7320     2.0000     1.7320     2.6956     2.9792     3.3000 
   H  11    1.2840     1.6178     0.6200     0.9342     2.1134     1.8413 
   H  12    1.6829     1.9965     1.1149     0.6200     2.1907     1.6056 
   H  13    2.5111     2.1923     1.6056     0.6200     1.9925     1.1150 
   H  14    3.9010     1.6056     2.1923     1.9925     0.6200     1.1150 
   H  15    3.7155     1.1149     1.9965     2.1907     0.6200     1.6056 
   H  16    3.2671     2.1908     1.9925     1.1148     1.6055     0.6199 
   H  17    3.7405     1.9925     2.1908     1.6055     1.1148     0.6199 
   H  18    3.4978     1.0812     2.0296     2.6825     1.5646     2.4829 
   H  19    3.4978     1.5967     2.3451     3.1756     2.3102     3.1598 
   H  20    3.2657     2.0294     2.5067     3.4519     2.9036     3.6387 
   H  21    2.8113     2.3451     2.5068     3.5000     3.3147     3.8923 
   H  22    2.1829     2.5068     2.3451     3.3147     3.5000     3.8923 
   H  23    1.4155     2.5067     2.0294     2.9036     3.4519     3.6387 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   H  11    2.3125     2.4176     0.9390     1.9005     0.0000 
   H  12    2.8393     3.0650     1.6048     2.5790     0.6792     0.0000 
   H  13    3.1606     3.5979     2.3524     3.2737     1.4179     0.8294 
   H  14    2.3524     3.2737     3.1606     3.5979     2.6430     2.6076 
   H  15    1.6048     2.5790     2.8393     3.0650     2.5665     2.7432 
   H  16    3.1878     3.8334     2.9160     3.7237     2.0489     1.6106 
   H  17    2.9160     3.7237     3.1878     3.8334     2.4597     2.2066 
   H  18    0.6201     1.5968     2.5069     2.3452     2.6458     3.0749 
   H  19    0.6200     1.0813     2.5069     2.0296     2.9130     3.4559 
   H  20    1.0812     0.6200     2.3451     1.5967     2.9791     3.6040 
   H  21    1.5968     0.6200     2.0295     1.0812     2.8419     3.5128 
   H  22    2.0295     1.0812     1.5968     0.6200     2.5148     3.1917 
   H  23    2.3451     1.5967     1.0812     0.6200     2.0100     2.6550 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2280     0.0000 
   H  15    2.6076     0.8294     0.0000 
   H  16    0.8638     1.6106     2.2066     0.0000 
   H  17    1.6106     0.8638     1.6106     0.8294     0.0000 
   H  18    3.2418     1.9841     1.1672     3.1005     2.6770     0.0000 
   H  19    3.7756     2.7717     1.9624     3.7639     3.4235     0.7971 
   H  20    4.0711     3.4277     2.6550     4.2100     3.9910     1.5278 
   H  21    4.1120     3.8937     3.1917     4.4078     4.3334     2.1653 
   H  22    3.8937     4.1120     3.5128     4.3334     4.4078     2.6464 
   H  23    3.4277     4.0711     3.6040     3.9910     4.2100     2.9532 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7847     0.0000 
   H  21    1.5279     0.7971     0.0000 
   H  22    2.1562     1.5278     0.7846     0.0000 
   H  23    2.6463     2.1652     1.5278     0.7971     0.0000 



ATOMIC CHARGES
   O   1   -0.2957407095
   N   2   -0.2928341505
   C   3    0.0689970301
   C   4   -0.0293023606
   C   5   -0.0003808044
   C   6   -0.0383680796
   C   7   -0.0000556767
   C   8   -0.0334522426
   C   9    0.1503582921
   C  10    0.0085575053
   H  11    0.0541133282
   H  12    0.0284854225
   H  13    0.0284854225
   H  14    0.0426692355
   H  15    0.0426692355
   H  16    0.0278156953
   H  17    0.0278156953
   H  18    0.0426791510
   H  19    0.0426791510
   H  20    0.0281570763
   H  21    0.0281570763
   H  22    0.0342473535
   H  23    0.0342473535


BOND ANGLES
   3    2    5   C3   N3   C3    107.848
   3    2    7   C3   N3   C3    120.001
   5    2    7   C3   N3   C3    132.151
   2    3    4   N3   C3   C3    107.848
   2    3    9   N3   C3   C2    120.001
   2    3   11   N3   C3   HC    173.917
   4    3    9   C3   C3   C2    132.151
   4    3   11   C3   C3   HC     66.069
   9    3   11   C2   C3   HC     66.082
   3    4    6   C3   C3   C3    108.103
   3    4   12   C3   C3   HC     83.958
   3    4   13   C3   C3   HC    167.921
   6    4   12   C3   C3   HC    167.939
   6    4   13   C3   C3   HC     83.976
  12    4   13   HC   C3   HC     83.963
   2    5    6   N3   C3   C3    108.103
   2    5   14   N3   C3   HC    167.921
   2    5   15   N3   C3   HC     83.958
   6    5   14   C3   C3   HC     83.976
   6    5   15   C3   C3   HC    167.939
  14    5   15   HC   C3   HC     83.963
   4    6    5   C3   C3   C3    108.098
   4    6   16   C3   C3   HC     83.965
   4    6   17   C3   C3   HC    167.937
   5    6   16   C3   C3   HC    167.937
   5    6   17   C3   C3   HC     83.965
  16    6   17   HC   C3   HC     83.972
   2    7    8   N3   C3   C3    119.999
   2    7   18   N3   C3   HC     79.999
   2    7   19   N3   C3   HC    159.996
   8    7   18   C3   C3   HC    160.003
   8    7   19   C3   C3   HC     80.006
  18    7   19   HC   C3   HC     79.997
   7    8   10   C3   C3   C3    120.001
   7    8   20   C3   C3   HC     79.995
   7    8   21   C3   C3   HC    160.002
  10    8   20   C3   C3   HC    160.004
  10    8   21   C3   C3   HC     79.997
  20    8   21   HC   C3   HC     80.007
   1    9    3   O2   C2   C3    120.001
   1    9   10   O2   C2   C3    120.001
   3    9   10   C3   C2   C3    119.999
   8   10    9   C3   C3   C2    120.001
   8   10   22   C3   C3   HC     79.997
   8   10   23   C3   C3   HC    160.004
   9   10   22   C2   C3   HC    160.002
   9   10   23   C2   C3   HC     79.995
  22   10   23   HC   C3   HC     80.007


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


CHIRAL ATOMS
   3    9   10   23    179.974
   3    9   10   23    179.974