Sign In Join Free

Products Information

1-cyclohexylpyrrole-2,5-dione
1-cyclohexylpyrrole-2,5-dione ID: AN-49575
CAS:1631-25-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O=C1N(C2CCCCC2)C(=O)C=C1	74203
FORMULA: C10H13NO2
MASS: 179.2157
EXACT MASS: 179.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5202     0.0000 
   N   3    1.7820     1.7820     0.0000 
   C   4    2.1756     2.1756     1.0000     0.0000 
   C   5    3.1719     1.9908     1.7321     1.0001     0.0000 
   C   6    1.9909     3.1718     1.7320     1.0000     1.7321     0.0000 
   C   7    3.8234     2.9191     2.6458     1.7321     1.0000     2.0000 
   C   8    2.9191     3.8234     2.6457     1.7320     2.0000     1.0000 
   C   9    3.7214     3.7214     3.0000     2.0000     1.7321     1.7320 
   C  10    1.0000     2.5876     1.0000     1.7820     2.6767     2.0886 
   C  11    2.5876     1.0000     1.0000     1.7820     2.0886     2.6767 
   C  12    1.7820     2.5876     1.6180     2.5876     3.3317     3.0608 
   C  13    2.5876     1.7820     1.6180     2.5876     3.0608     3.3317 
   H  14    2.4930     1.5603     0.8743     0.6201     0.8743     1.6200 
   H  15    3.0800     1.3770     1.4156     1.0813     0.6200     2.0295 
   H  16    3.7463     1.9077     2.1829     1.5968     0.6199     2.3451 
   H  17    1.9077     3.7463     2.1829     1.5968     2.3452     0.6200 
   H  18    1.3770     3.0800     1.4156     1.0813     2.0296     0.6200 
   H  19    4.1966     2.6862     2.8114     2.0296     1.0812     2.5068 
   H  20    4.3994     3.4299     3.2657     2.3451     1.5967     2.5068 
   H  21    3.4299     4.3994     3.2657     2.3451     2.5069     1.5967 
   H  22    2.6862     4.1966     2.8114     2.0296     2.5069     1.0813 
   H  23    4.3302     3.9931     3.4978     2.5069     2.0296     2.3451 
   H  24    3.9931     4.3302     3.4978     2.5069     2.3452     2.0296 
   H  25    1.9762     3.1609     2.2159     3.1609     3.9407     3.5404 
   H  26    3.1610     1.9762     2.2160     3.1609     3.5404     3.9407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    3.5129     3.0883     3.6779     0.0000 
   C  11    3.0883     3.5129     3.6779     1.6180     0.0000 
   C  12    4.2636     4.0553     4.5663     0.9999     1.6180     0.0000 
   C  13    4.0554     4.2636     4.5663     1.6180     0.9999     1.0000 
   H  14    1.8397     2.2901     2.3716     1.8559     1.3064     2.4582 
   H  15    1.5967     2.5068     2.3451     2.4139     1.5291     2.9195 
   H  16    1.0812     2.5068     2.0295     3.1693     2.2948     3.7158 
   H  17    2.5069     1.0812     2.0295     2.2948     3.1693     3.2946 
   H  18    2.5069     1.5967     2.3451     1.5291     2.4139     2.5233 
   H  19    0.6199     2.3451     1.5967     3.7557     3.0541     4.4001 
   H  20    0.6200     2.0295     1.0813     4.1271     3.6803     4.8834 
   H  21    2.0296     0.6200     1.0813     3.6803     4.1271     4.6574 
   H  22    2.3452     0.6200     1.5967     3.0541     3.7557     4.0507 
   H  23    1.0813     1.5967     0.6200     4.2384     4.0835     5.0937 
   H  24    1.5968     1.0813     0.6200     4.0835     4.2384     5.0148 
   H  25    4.8590     4.5404     5.1140     1.4537     2.2159     0.6200 
   H  26    4.5404     4.8590     5.1140     2.2160     1.4537     1.4538 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.2291     0.0000 
   H  15    2.5233     0.5869     0.0000 
   H  16    3.2946     1.3134     0.7971     0.0000 
   H  17    3.7158     2.2129     2.6463     2.9532     0.0000 
   H  18    2.9195     1.6310     2.1562     2.6463     0.7971     0.0000 
   H  19    4.0507     1.9445     1.5279     0.7847     3.0557     2.9499 
   H  20    4.6574     2.4530     2.1652     1.5278     2.9499     3.0557 
   H  21    4.8834     2.8867     3.0557     2.9499     1.5278     2.1652 
   H  22    4.4001     2.6368     2.9499     3.0557     0.7847     1.5279 
   H  23    5.0148     2.7884     2.6464     2.1562     2.6463     2.9532 
   H  24    5.0937     2.9379     2.9532     2.6463     2.1562     2.6464 
   H  25    1.4537     3.0690     3.5386     4.3346     3.6991     2.9655 
   H  26    0.6201     2.7500     2.9655     3.6991     4.3347     3.5387 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.6463     2.1562     0.0000 
   H  22    2.9532     2.6463     0.7970     0.0000 
   H  23    1.5278     0.7848     1.5278     2.1652     0.0000 
   H  24    2.1652     1.5278     0.7848     1.5278     0.7970     0.0000 
   H  25    5.0130     5.4789     5.1275     4.4749     5.6581     5.5350 
   H  26    4.4749     5.1275     5.4789     5.0130     5.5351     5.6582 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.7289     0.0000 



ATOMIC CHARGES
   O   1   -0.2701852749
   O   2   -0.2701852749
   N   3   -0.2320039052
   C   4    0.0342250342
   C   5   -0.0337958451
   C   6   -0.0337958451
   C   7   -0.0513631217
   C   8   -0.0513631217
   C   9   -0.0529409584
   C  10    0.2463017242
   C  11    0.2463017242
   C  12    0.0056762561
   C  13    0.0056762561
   H  14    0.0505459470
   H  15    0.0283235418
   H  16    0.0283235418
   H  17    0.0283235418
   H  18    0.0283235418
   H  19    0.0265859612
   H  20    0.0265859612
   H  21    0.0265859612
   H  22    0.0265859612
   H  23    0.0265299177
   H  24    0.0265299177
   H  25    0.0671042789
   H  26    0.0671042789


BOND ANGLES
   4    3   10   C3  Nam   C2    126.001
   4    3   11   C3  Nam   C2    126.001
  10    3   11   C2  Nam   C2    107.997
   3    4    5  Nam   C3   C3    119.998
   3    4    6  Nam   C3   C3    120.001
   3    4   14  Nam   C3   HC     60.003
   5    4    6   C3   C3   C3    120.001
   5    4   14   C3   C3   HC     59.995
   6    4   14   C3   C3   HC    179.974
   4    5    7   C3   C3   C3    119.998
   4    5   15   C3   C3   HC     79.998
   4    5   16   C3   C3   HC    160.007
   7    5   15   C3   C3   HC    160.004
   7    5   16   C3   C3   HC     79.995
  15    5   16   HC   C3   HC     80.009
   4    6    8   C3   C3   C3    120.001
   4    6   17   C3   C3   HC    160.002
   4    6   18   C3   C3   HC     80.004
   8    6   17   C3   C3   HC     79.997
   8    6   18   C3   C3   HC    159.996
  17    6   18   HC   C3   HC     79.999
   5    7    9   C3   C3   C3    119.998
   5    7   19   C3   C3   HC     80.004
   5    7   20   C3   C3   HC    160.004
   9    7   19   C3   C3   HC    159.998
   9    7   20   C3   C3   HC     79.998
  19    7   20   HC   C3   HC     80.000
   6    8    9   C3   C3   C3    120.001
   6    8   21   C3   C3   HC    159.996
   6    8   22   C3   C3   HC     80.006
   9    8   21   C3   C3   HC     80.004
   9    8   22   C3   C3   HC    159.993
  21    8   22   HC   C3   HC     79.990
   7    9    8   C3   C3   C3    120.001
   7    9   23   C3   C3   HC     80.003
   7    9   24   C3   C3   HC    159.993
   8    9   23   C3   C3   HC    159.996
   8    9   24   C3   C3   HC     80.006
  23    9   24   HC   C3   HC     79.990
   1   10    3   O2   C2  Nam    126.000
   1   10   12   O2   C2   C2    125.998
   3   10   12  Nam   C2   C2    108.001
   2   11    3   O2   C2  Nam    126.000
   2   11   13   O2   C2   C2    125.998
   3   11   13  Nam   C2   C2    108.001
  10   12   13   C2   C2   C2    108.000
  10   12   25   C2   C2   HC    126.002
  13   12   25   C2   C2   HC    125.997
  11   13   12   C2   C2   C2    108.000
  11   13   26   C2   C2   HC    125.995
  12   13   26   C2   C2   HC    126.005


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