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6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde
6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde ID: AN-27789
CAS:623564-38-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O=Cc1nc2n(CCC2)c1	21941426
FORMULA: C7H8N2O
MASS: 136.1512
EXACT MASS: 136.0636629
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.0608     0.0000 
   N   3    2.6767     1.6180     0.0000 
   C   4    4.6501     1.6095     2.6095     0.0000 
   C   5    3.9856     0.9941     2.4907     0.9940     0.0000 
   C   6    4.3211     1.6117     1.8973     0.9940     1.6094     0.0000 
   C   7    3.3317     1.0000     0.9999     1.6095     1.6117     0.9941 
   C   8    2.0886     0.9999     1.6180     2.6095     1.8973     2.4907 
   C   9    1.7320     1.6180     1.0000     3.0687     2.6121     2.6121 
   C  10    1.0000     2.5876     1.7820     4.0687     3.5768     3.5768 
   H  11    5.1900     2.1908     2.9680     0.6199     1.6055     1.1148 
   H  12    5.0497     1.9925     3.1861     0.6199     1.1148     1.6055 
   H  13    4.5292     1.6056     3.1024     1.1149     0.6199     1.9924 
   H  14    3.7681     1.1149     2.7322     1.6056     0.6200     2.1907 
   H  15    4.3531     1.9965     1.7397     1.6056     2.1907     0.6200 
   H  16    4.9369     2.1923     2.4536     1.1150     1.9925     0.6200 
   H  17    1.9696     1.4537     2.2160     3.0164     2.1717     3.0362 
   H  18    1.4157     3.0316     1.9172     4.4115     4.0253     3.8045 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.6180     1.0000     0.0000 
   C  10    2.5876     1.7820     1.0000     0.0000 
   H  11    1.9925     3.1861     3.5538     4.5484     0.0000 
   H  12    2.1908     2.9680     3.5538     4.5484     0.8294     0.0000 
   H  13    2.1922     2.4536     3.2211     4.1738     1.6105     0.8637 
   H  14    1.9965     1.7397     2.6215     3.5128     2.2066     1.6106 
   H  15    1.1149     2.7322     2.6215     3.5128     1.6106     2.2066 
   H  16    1.6056     3.1025     3.2212     4.1738     0.8638     1.6106 
   H  17    2.2160     0.6200     1.4537     1.9763     3.6202     3.2842 
   H  18    2.8490     2.3266     1.4158     0.6200     4.8410     4.9322 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8294     0.0000 
   H  15    2.6075     2.7432     0.0000 
   H  16    2.2279     2.6076     0.8294     0.0000 
   H  17    2.6416     1.8380     3.3245     3.6346     0.0000 
   H  18    4.6363     4.0252     3.6410     4.3707     2.5802     0.0000 




ATOMIC CHARGES
   O   1   -0.2940338057
   N   2   -0.3335865335
   N   3   -0.2296986648
   C   4   -0.0281040150
   C   5    0.0248012273
   C   6    0.0072300845
   C   7    0.1104882624
   C   8    0.0346939347
   C   9    0.1209592967
   C  10    0.1697860972
   H  11    0.0286460990
   H  12    0.0286460990
   H  13    0.0492099830
   H  14    0.0492099830
   H  15    0.0343731565
   H  16    0.0343731565
   H  17    0.0831928516
   H  18    0.1098127874


BOND ANGLES
   5    2    7   C3  Nar  Car    107.848
   5    2    8   C3  Nar  Car    144.152
   7    2    8  Car  Nar  Car    108.000
   7    3    9  Car  Nar  Car    108.001
   5    4    6   C3   C3   C3    108.098
   5    4   11   C3   C3   HC    167.937
   5    4   12   C3   C3   HC     83.965
   6    4   11   C3   C3   HC     83.965
   6    4   12   C3   C3   HC    167.937
  11    4   12   HC   C3   HC     83.972
   2    5    4  Nar   C3   C3    108.103
   2    5   13  Nar   C3   HC    167.929
   2    5   14  Nar   C3   HC     83.958
   4    5   13   C3   C3   HC     83.968
   4    5   14   C3   C3   HC    167.939
  13    5   14   HC   C3   HC     83.971
   4    6    7   C3   C3  Car    108.103
   4    6   15   C3   C3   HC    167.939
   4    6   16   C3   C3   HC     83.976
   7    6   15  Car   C3   HC     83.958
   7    6   16  Car   C3   HC    167.921
  15    6   16   HC   C3   HC     83.963
   2    7    3  Nar  Car  Nar    108.000
   2    7    6  Nar  Car   C3    107.848
   3    7    6  Nar  Car   C3    144.152
   2    8    9  Nar  Car  Car    108.001
   2    8   17  Nar  Car   HC    126.000
   9    8   17  Car  Car   HC    125.999
   3    9    8  Nar  Car  Car    107.997
   3    9   10  Nar  Car   C2    126.001
   8    9   10  Car  Car   C2    126.001
   1   10    9   O2   C2  Car    120.001
   1   10   18   O2   C2   HC    119.998
   9   10   18  Car   C2   HC    120.002


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