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1-benzylpyrrole-2,5-dione
1-benzylpyrrole-2,5-dione ID: AN-1899
CAS:1631-26-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1N(Cc2ccccc2)C(=O)C=C1	74204
FORMULA: C11H9NO2
MASS: 187.1947
EXACT MASS: 187.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5201     0.0000 
   N   3    1.7821     1.7820     0.0000 
   C   4    2.1756     2.1755     1.0000     0.0000 
   C   5    1.9908     3.1718     1.7320     1.0000     0.0000 
   C   6    1.0000     2.5876     1.0001     1.7820     2.0886     0.0000 
   C   7    2.5876     1.0000     1.0000     1.7820     2.6767     1.6181 
   C   8    2.9190     3.8233     2.6457     1.7320     1.0000     3.0883 
   C   9    1.2791     3.7188     2.0000     1.7320     1.0000     1.8366 
   C  10    1.7820     2.5876     1.6181     2.5876     3.0608     1.0000 
   C  11    2.5876     1.7820     1.6180     2.5876     3.3317     1.6181 
   C  12    3.2789     4.7901     3.4641     2.6457     1.7320     3.7046 
   C  13    1.9663     4.7071     3.0000     2.6457     1.7320     2.7494 
   C  14    2.9024     5.1686     3.6055     3.0000     2.0000     3.5686 
   H  15    2.6441     1.6409     1.0812     0.6200     1.5967     2.0508 
   H  16    2.7119     2.4210     1.5968     0.6200     1.0812     2.3986 
   H  17    3.4041     3.7289     2.8291     1.8396     1.4157     3.4315 
   H  18    0.6593     3.5537     1.7733     1.8397     1.4158     1.3373 
   H  19    1.9763     3.1609     2.2160     3.1609     3.5404     1.4537 
   H  20    3.1609     1.9763     2.2160     3.1609     3.9407     2.2160 
   H  21    3.8988     5.2340     4.0130     3.1407     2.2900     4.3078 
   H  22    2.0119     5.1106     3.3533     3.1408     2.2901     2.9275 
   H  23    3.3810     5.7881     4.2100     3.6200     2.6200     4.1176 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.5129     0.0000 
   C   9    2.9963     1.7320     0.0000 
   C  10    1.6180     4.0554     2.8220     0.0000 
   C  11    1.0000     4.2636     3.3805     1.0000     0.0000 
   C  12    4.3965     1.0000     2.0000     4.7031     5.0579     0.0000 
   C  13    3.9959     2.0000     1.0000     3.6928     4.3396     1.7320 
   C  14    4.5981     1.7320     1.7320     4.5513     5.0902     1.0000 
   H  15    1.4934     2.1829     2.3451     2.6728     2.4336     3.1512 
   H  16    2.2511     1.4155     2.0295     3.2017     3.1347     2.4059 
   H  17    3.5833     0.6200     2.2900     4.3521     4.4271     1.4158 
   H  18    2.7191     2.2901     0.6201     2.2803     2.9434     2.6200 
   H  19    2.2159     4.5404     3.1618     0.6200     1.4537     5.1145 
   H  20    1.4537     4.8590     3.9982     1.4537     0.6200     5.6699 
   H  21    4.9155     1.4158     2.6199     5.3039     5.6209     0.6200 
   H  22    4.3262     2.6200     1.4158     3.7934     4.5453     2.2901 
   H  23    5.2058     2.2901     2.2901     5.0848     5.6679     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    3.2657     3.5889     0.0000 
   H  16    2.8113     2.9561     0.7971     0.0000 
   H  17    2.6199     2.2900     2.1355     1.3413     0.0000 
   H  18    1.4158     2.2901     2.3980     2.2860     2.8059     0.0000 
   H  19    3.9421     4.8601     3.2827     3.7796     4.8798     2.5712 
   H  20    4.9521     5.7100     2.9437     3.6813     4.9951     3.5496 
   H  21    2.2900     1.4157     3.5955     2.8161     1.6200     3.2400 
   H  22    0.6201     1.4158     3.7574     3.3700     3.2400     1.6200 
   H  23    1.4158     0.6200     4.2079     3.5650     2.8059     2.8059 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    1.7288     0.0000 
   H  21    5.7265     6.2275     0.0000 
   H  22    3.9486     5.1411     2.8059     0.0000 
   H  23    5.3556     6.2866     1.6199     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.2701843330
   O   2   -0.2701843330
   N   3   -0.2307124912
   C   4    0.0479405429
   C   5   -0.0295964411
   C   6    0.2463479463
   C   7    0.2463479463
   C   8   -0.0570558300
   C   9   -0.0570558300
   C  10    0.0056771938
   C  11    0.0056771938
   C  12   -0.0614513956
   C  13   -0.0614513956
   C  14   -0.0617404412
   H  15    0.0518911148
   H  16    0.0518911148
   H  17    0.0620791803
   H  18    0.0620791803
   H  19    0.0671042867
   H  20    0.0671042867
   H  21    0.0617670718
   H  22    0.0617670718
   H  23    0.0617583604


BOND ANGLES
   4    3    6   C3  Nam   C2    125.997
   4    3    7   C3  Nam   C2    126.005
   6    3    7   C2  Nam   C2    107.998
   3    4    5  Nam   C3  Car    120.001
   3    4   15  Nam   C3   HC     79.995
   3    4   16  Nam   C3   HC    160.002
   5    4   15  Car   C3   HC    160.004
   5    4   16  Car   C3   HC     79.997
  15    4   16   HC   C3   HC     80.007
   4    5    8   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   1    6    3   O2   C2  Nam    126.002
   1    6   10   O2   C2   C2    126.004
   3    6   10  Nam   C2   C2    107.995
   2    7    3   O2   C2  Nam    125.992
   2    7   11   O2   C2   C2    126.004
   3    7   11  Nam   C2   C2    108.004
   5    8   12  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    119.998
  12    8   17  Car  Car   HC    120.002
   5    9   13  Car  Car  Car    120.001
   5    9   18  Car  Car   HC    120.002
  13    9   18  Car  Car   HC    119.997
   6   10   11   C2   C2   C2    108.003
   6   10   19   C2   C2   HC    125.997
  11   10   19   C2   C2   HC    126.000
   7   11   10   C2   C2   C2    108.001
   7   11   20   C2   C2   HC    126.002
  10   11   20   C2   C2   HC    125.997
   8   12   14  Car  Car  Car    120.001
   8   12   21  Car  Car   HC    120.002
  14   12   21  Car  Car   HC    119.998
   9   13   14  Car  Car  Car    120.001
   9   13   22  Car  Car   HC    119.997
  14   13   22  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   23  Car  Car   HC    120.001
  13   14   23  Car  Car   HC    120.001


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