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2-hydroxybenzo[de]isoquinoline-1,3-dione
2-hydroxybenzo[de]isoquinoline-1,3-dione ID: AN-2551
CAS:7797-81-1
Supplier:AN PharmaTech Co Ltd

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SMILES:On1c(=O)c2c3c(c1=O)cccc3ccc2	82263
FORMULA: C12H7NO3
MASS: 213.1889
EXACT MASS: 213.0425931
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    2.0000     3.4641     0.0000 
   N   4    1.0000     1.7321     1.7320     0.0000 
   C   5    3.0000     2.6458     2.6457     2.0000     0.0000 
   C   6    2.6457     3.0000     1.7320     1.7320     1.0000     0.0000 
   C   7    2.6458     1.7320     3.0000     1.7321     1.0001     1.7321 
   C   8    4.0415     3.5081     3.4922     3.0415     1.0416     1.7603 
   C   9    1.7320     2.6458     1.0000     1.0000     1.7320     1.0000 
   C  10    1.7321     1.0000     2.6458     1.0001     1.7321     2.0000 
   C  11    3.4921     4.0415     2.0073     2.6798     1.7760     1.0416 
   C  12    3.4922     2.0073     4.0415     2.6799     1.7761     2.6903 
   C  13    4.6535     4.4240     3.6690     3.6765     1.8000     2.0693 
   C  14    4.6535     3.6690     4.4240     3.6766     1.8001     2.7087 
   C  15    4.4241     3.0488     4.6536     3.5321     2.0693     3.0693 
   C  16    4.4240     4.6536     3.0488     3.5321     2.0693     1.8001 
   H  17    3.5457     4.3808     1.7865     2.8620     2.3299     1.4558 
   H  18    3.5458     1.7865     4.3808     2.8621     2.3300     3.1811 
   H  19    5.2624     4.9340     4.2760     4.2795     2.3574     2.6892 
   H  20    5.2632     4.2751     4.9366     4.2805     2.3593     3.2061 
   H  21    4.9365     5.2632     3.4078     4.0813     2.6892     2.3593 
   H  22    4.9366     3.4078     5.2632     4.0813     2.6893     3.6892 
   H  23    0.6200     2.6200     1.7732     1.4158     3.3533     2.8292 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7760     0.0000 
   C   9    2.0000     2.6799     0.0000 
   C  10    1.0000     2.6902     1.7321     0.0000 
   C  11    2.6903     2.0416     1.7603     3.0416     0.0000 
   C  12    1.0416     2.0694     3.0416     1.7603     3.5521     0.0000 
   C  13    2.7087     1.0140     3.0692     3.5321     1.8001     3.0832 
   C  14    2.0693     1.0416     3.5321     3.0692     3.0832     1.8001 
   C  15    1.8001     1.8001     3.6766     2.7087     3.7093     1.0416 
   C  16    3.0693     1.7680     2.7087     3.6766     1.0416     3.7093 
   H  17    3.1811     2.6616     1.8710     3.3913     0.6200     4.0976 
   H  18    1.4558     2.6893     3.3913     1.8710     4.0976     0.6200 
   H  19    3.2034     1.4333     3.6892     4.0792     2.3612     3.4335 
   H  20    2.6892     1.4558     4.0813     3.6892     3.4373     2.3594 
   H  21    3.6892     2.3275     3.2060     4.2805     1.4558     4.3147 
   H  22    2.3593     2.3593     4.2805     3.2060     4.3147     1.4558 
   H  23    3.1408     4.3826     1.8397     2.2901     3.5407     4.0437 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7639     0.0000 
   C  15    2.7164     1.0416     0.0000 
   C  16    1.0416     2.7164     3.5681     0.0000 
   H  17    2.3594     3.7032     4.3127     1.4559     0.0000 
   H  18    3.7032     2.3594     1.4559     4.3127     4.6187     0.0000 
   H  19    0.6200     1.8628     2.8931     1.4589     2.8812     4.0473 
   H  20    1.8674     0.6200     1.4559     2.8976     4.0512     2.8788 
   H  21    1.4559     3.2112     4.1177     0.6200     1.6657     4.9219 
   H  22    3.2112     1.4559     0.6200     4.1177     4.9219     1.6657 
   H  23    4.8914     5.0813     4.9379     4.5333     3.4850     4.1358 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    1.7542     0.0000 
   H  21    1.6700     3.3083     0.0000 
   H  22    3.3035     1.6658     4.6443     0.0000 
   H  23    5.5096     5.6787     4.9961     5.4726     0.0000 



ATOMIC CHARGES
   O   1   -0.2767229716
   O   2   -0.2647288611
   O   3   -0.2647288611
   N   4   -0.1478453276
   C   5    0.0068961209
   C   6    0.0501032012
   C   7    0.0501032012
   C   8   -0.0164198579
   C   9    0.2855824575
   C  10    0.2855824575
   C  11   -0.0487161699
   C  12   -0.0487161699
   C  13   -0.0539699323
   C  14   -0.0539699323
   C  15   -0.0604434240
   C  16   -0.0604434240
   H  17    0.0625299437
   H  18    0.0625299437
   H  19    0.0623623906
   H  20    0.0623623906
   H  21    0.0617960512
   H  22    0.0617960512
   H  23    0.2450607221


BOND ANGLES
   4    1   23  Nar   O3   HO    120.002
   1    4    9   O3  Nar  Car    120.001
   1    4   10   O3  Nar  Car    119.998
   9    4   10  Car  Nar  Car    120.001
   6    5    7  Car  Car  Car    120.001
   6    5    8  Car  Car  Car    119.121
   7    5    8  Car  Car  Car    120.878
   5    6    9  Car  Car  Car    120.001
   5    6   11  Car  Car  Car    120.885
   9    6   11  Car  Car  Car    119.114
   5    7   10  Car  Car  Car    119.998
   5    7   12  Car  Car  Car    120.888
  10    7   12  Car  Car  Car    119.114
   5    8   13  Car  Car  Car    122.239
   5    8   14  Car  Car  Car    119.560
  13    8   14  Car  Car  Car    118.201
   3    9    4   O2  Car  Nar    119.999
   3    9    6   O2  Car  Car    120.001
   4    9    6  Nar  Car  Car    120.001
   2   10    4   O2  Car  Nar    120.001
   2   10    7   O2  Car  Car    120.001
   4   10    7  Nar  Car  Car    119.998
   6   11   16  Car  Car  Car    119.554
   6   11   17  Car  Car   HC    120.221
  16   11   17  Car  Car   HC    120.224
   7   12   15  Car  Car  Car    119.554
   7   12   18  Car  Car   HC    120.221
  15   12   18  Car  Car   HC    120.224
   8   13   16  Car  Car  Car    118.642
   8   13   19  Car  Car   HC    120.685
  16   13   19  Car  Car   HC    120.673
   8   14   15  Car  Car  Car    119.561
   8   14   20  Car  Car   HC    120.218
  15   14   20  Car  Car   HC    120.220
  12   15   14  Car  Car  Car    119.559
  12   15   22  Car  Car   HC    120.218
  14   15   22  Car  Car   HC    120.223
  11   16   13  Car  Car  Car    119.559
  11   16   21  Car  Car   HC    120.218
  13   16   21  Car  Car   HC    120.223


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