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1H-pyrrolo[2,3-b]pyridine-2,3-dione
1H-pyrrolo[2,3-b]pyridine-2,3-dione ID: AN-16260
CAS:5654-95-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1c2c(NC1=O)nccc2	14707943
FORMULA: C7H4N2O2
MASS: 148.1189
EXACT MASS: 148.0272774
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.1683     0.0000 
   N   3    2.5788     1.7763     0.0000 
   N   4    3.4783     3.5401     1.8228     0.0000 
   C   5    1.7764     2.5788     1.6117     1.7320     0.0000 
   C   6    2.5819     2.5788     0.9941     1.0000     1.0000     0.0000 
   C   7    1.0001     1.7763     1.6094     2.5576     0.9941     1.6117 
   C   8    1.7764     1.0000     0.9940     2.5962     1.6095     1.6095 
   C   9    2.2533     3.5401     2.5576     2.0000     1.0000     1.7320 
   C  10    3.2418     4.2911     2.9792     1.7320     1.7320     2.0000 
   C  11    3.7443     4.2911     2.6956     1.0000     2.0000     1.7320 
   H  12    3.1516     1.9694     0.6201     2.0433     2.2101     1.4479 
   H  13    2.1272     3.7625     3.0271     2.6200     1.4158     2.2901 
   H  14    3.6503     4.8667     3.5979     2.2900     2.2900     2.6199 
   H  15    4.3603     4.8667     3.2152     1.4157     2.6199     2.2900 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9940     0.0000 
   C   9    1.8228     2.5962     0.0000 
   C  10    2.6956     3.3000     1.0000     0.0000 
   C  11    2.9792     3.3000     1.7320     1.0000     0.0000 
   H  12    2.2072     1.4479     3.1227     3.4394     3.0069     0.0000 
   H  13    1.9872     2.8922     0.6200     1.4158     2.2901     3.6200 
   H  14    3.2152     3.8842     1.4157     0.6200     1.4158     4.0585 
   H  15    3.5979     3.8842     2.2900     1.4158     0.6200     3.4575 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.6199     0.0000 
   H  15    2.8059     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.2816218646
   O   2   -0.2662591316
   N   3   -0.2631071546
   N   4   -0.2393871023
   C   5    0.0669735747
   C   6    0.1362427545
   C   7    0.2508587490
   C   8    0.2897928989
   C   9   -0.0460123738
   C  10   -0.0427898136
   C  11    0.0297357776
   H  12    0.1566670147
   H  13    0.0626160616
   H  14    0.0632858571
   H  15    0.0830047524


BOND ANGLES
   6    3    8  Car  Nam   C2    108.103
   6    3   12  Car  Nam   HC    125.944
   8    3   12   C2  Nam   HC    125.953
   6    4   11  Car  Nar  Car    119.999
   6    5    7  Car  Car   C2    107.848
   6    5    9  Car  Car  Car    120.001
   7    5    9   C2  Car  Car    132.151
   3    6    4  Nam  Car  Nar    132.151
   3    6    5  Nam  Car  Car    107.848
   4    6    5  Nar  Car  Car    120.001
   1    7    5   O2   C2  Car    125.942
   1    7    8   O2   C2   C2    125.955
   5    7    8  Car   C2   C2    108.103
   2    8    3   O2   C2  Nam    125.951
   2    8    7   O2   C2   C2    125.951
   3    8    7  Nam   C2   C2    108.098
   5    9   10  Car  Car  Car    119.999
   5    9   13  Car  Car   HC    120.001
  10    9   13  Car  Car   HC    120.001
   9   10   11  Car  Car  Car    120.001
   9   10   14  Car  Car   HC    119.998
  11   10   14  Car  Car   HC    120.002
   4   11   10  Nar  Car  Car    120.001
   4   11   15  Nar  Car   HC    119.998
  10   11   15  Car  Car   HC    120.002


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