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3-amino-7-chloro-3,4-dihydro-1H-quinolin-2-one
3-amino-7-chloro-3,4-dihydro-1H-quinolin-2-one ID: AN-40152
CAS:56433-13-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc2NC(=O)C(N)Cc2cc1	12232570
FORMULA: C9H9ClN2O
MASS: 196.6336
EXACT MASS: 196.0403406
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.2623     0.0000 
   N   3    3.5302     1.7321     0.0000 
   N   4    5.6381     2.0000     2.6458     0.0000 
   C   5    4.0692     2.6458     2.0000     1.7321     0.0000 
   C   6    4.6528     1.7321     1.7320     1.0001     1.0000     0.0000 
   C   7    3.0693     3.0000     1.7320     2.6458     1.0000     1.7320 
   C   8    2.7152     2.6458     1.0000     3.0000     1.7320     2.0000 
   C   9    4.4272     1.0001     1.0000     1.7321     1.7320     1.0000 
   C  10    2.7151     4.0416     2.6903     3.4923     1.7603     2.6799 
   C  11    1.7701     3.4923     1.7603     4.0416     2.6903     3.0416 
   C  12    1.7701     4.6536     3.0693     4.4241     2.7087     3.5321 
   C  13    1.0000     4.4241     2.7087     4.6536     3.0693     3.6766 
   H  14    4.0065     3.2657     2.5069     2.1829     0.6200     1.5967 
   H  15    4.6561     2.8114     2.5069     1.4157     0.6200     1.0813 
   H  16    4.8911     2.2901     2.2901     0.8744     0.8743     0.6200 
   H  17    3.5800     1.8397     0.6200     3.1408     2.6200     2.2901 
   H  18    3.2147     4.3808     3.1811     3.5458     1.8710     2.8620 
   H  19    1.8858     3.5458     1.8710     4.3808     3.1811     3.3912 
   H  20    5.8891     2.6200     3.1408     0.6200     1.8397     1.4158 
   H  21    6.0471     1.7732     2.8292     0.6200     2.2901     1.4158 
   H  22    1.8858     5.2634     3.6893     4.9367     3.2062     4.0814 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.0417     1.7761     3.0416     0.0000 
   C  11    1.7761     1.0417     2.6799     2.0694     0.0000 
   C  12    1.8001     2.0693     3.6766     1.0416     1.8001     0.0000 
   C  13    2.0693     1.8001     3.5321     1.8001     1.0416     1.0416 
   H  14    1.0813     2.0296     2.3451     1.4309     2.8552     2.4601 
   H  15    1.5967     2.3451     2.0296     2.2029     3.3102     3.2096 
   H  16    1.8396     2.3715     1.6200     2.6274     3.3969     3.5825 
   H  17    2.2901     1.4158     1.4158     3.1851     1.8548     3.4191 
   H  18    1.4559     2.3300     3.3912     0.6199     2.6893     1.4558 
   H  19    2.3300     1.4559     2.8620     2.6893     0.6199     2.3593 
   H  20    2.8292     3.3533     2.2901     3.5408     4.3866     4.5334 
   H  21    3.1408     3.3533     1.8397     4.0437     4.3826     4.9379 
   H  22    2.3594     2.6893     4.2806     1.4559     2.3594     0.6201 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.0207     0.0000 
   H  15    3.6571     0.7970     0.0000 
   H  16    3.8945     1.3134     0.5870     0.0000 
   H  17    2.8837     3.1205     3.1205     2.8736     0.0000 
   H  18    2.3593     1.3662     2.1588     2.6728     3.7142     0.0000 
   H  19    1.4558     3.4101     3.7977     3.8153     1.7531     3.3092 
   H  20    4.8915     2.1355     1.3415     1.0001     3.6739     3.4851 
   H  21    5.0814     2.7806     2.0285     1.4674     3.2380     4.1359 
   H  22    1.4559     2.8759     3.6571     4.0779     4.0334     1.6658 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    4.7820     0.0000 
   H  21    4.6553     1.0739     0.0000 
   H  22    2.8788     4.9963     5.4727     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0834811320
   O   2   -0.2737507083
   N   3   -0.2839244166
   N   4   -0.3196741995
   C   5   -0.0021469536
   C   6    0.0866555870
   C   7   -0.0241418841
   C   8    0.0380621889
   C   9    0.2343514881
   C  10   -0.0553763101
   C  11   -0.0218600348
   C  12   -0.0430147463
   C  13    0.0427453334
   H  14    0.0333532933
   H  15    0.0333532933
   H  16    0.0557554288
   H  17    0.1548599408
   H  18    0.0621302630
   H  19    0.0650699919
   H  20    0.1189085722
   H  21    0.1189085722
   H  22    0.0632164323


BOND ANGLES
   8    3    9  Car  Nam   C2    119.999
   8    3   17  Car  Nam   HC    120.001
   9    3   17   C2  Nam   HC    120.001
   6    4   20   C3   N3   HC    119.998
   6    4   21   C3   N3   HC    120.000
  20    4   21   HC   N3   HC    120.002
   6    5    7   C3   C3  Car    119.999
   6    5   14   C3   C3   HC    159.996
   6    5   15   C3   C3   HC     80.006
   7    5   14  Car   C3   HC     80.006
   7    5   15  Car   C3   HC    159.996
  14    5   15   HC   C3   HC     79.990
   4    6    5   N3   C3   C3    120.001
   4    6    9   N3   C3   C2    119.998
   4    6   16   N3   C3   HC     60.002
   5    6    9   C3   C3   C2    120.001
   5    6   16   C3   C3   HC     59.999
   9    6   16   C2   C3   HC    179.974
   5    7    8   C3  Car  Car    120.001
   5    7   10   C3  Car  Car    119.116
   8    7   10  Car  Car  Car    120.884
   3    8    7  Nam  Car  Car    120.001
   3    8   11  Nam  Car  Car    119.116
   7    8   11  Car  Car  Car    120.884
   2    9    3   O2   C2  Nam    120.001
   2    9    6   O2   C2   C3    119.998
   3    9    6  Nam   C2   C3    120.001
   7   10   12  Car  Car  Car    119.554
   7   10   18  Car  Car   HC    120.218
  12   10   18  Car  Car   HC    120.228
   8   11   13  Car  Car  Car    119.554
   8   11   19  Car  Car   HC    120.218
  13   11   19  Car  Car   HC    120.228
  10   12   13  Car  Car  Car    119.563
  10   12   22  Car  Car   HC    120.217
  13   12   22  Car  Car   HC    120.221
   1   13   11   Cl  Car  Car    120.218
   1   13   12   Cl  Car  Car    120.219
  11   13   12  Car  Car  Car    119.563


TORSION ANGLES
   9    3    8    7      0.026
   9    3    8   11    179.974
  17    3    8    7    179.974
  17    3    8   11      0.026
   8    3    9    2    179.974
   8    3    9    6      0.026
  17    3    9    2      0.026
  17    3    9    6    179.974
  20    4    6    5      0.026
  20    4    6    9    179.974
  20    4    6   16      0.026
  21    4    6    5    179.974
  21    4    6    9      0.026
  21    4    6   16    179.974
   7    5    6    4    179.974
   7    5    6    9      0.026
   7    5    6   16    179.974
  14    5    6    4      0.026
  14    5    6    9    179.974
  14    5    6   16      0.026
  15    5    6    4      0.026
  15    5    6    9    179.974
  15    5    6   16      0.026
   6    5    7    8      0.026
   6    5    7   10    179.974
  14    5    7    8    179.974
  14    5    7   10      0.026
  15    5    7    8    179.974
  15    5    7   10      0.026
   4    6    9    2      0.026
   4    6    9    3    179.974
   5    6    9    2    179.974
   5    6    9    3      0.026
  16    6    9    2    180.000
  16    6    9    3    180.000
   5    7    8    3      0.026
   5    7    8   11    179.974
  10    7    8    3    179.974
  10    7    8   11      0.026
   5    7   10   12    179.974
   5    7   10   18      0.026
   8    7   10   12      0.026
   8    7   10   18    179.974
   3    8   11   13    179.974
   3    8   11   19      0.026
   7    8   11   13      0.026
   7    8   11   19    179.974
   7   10   12   13      0.026
   7   10   12   22    179.974
  18   10   12   13    179.974
  18   10   12   22      0.026
   8   11   13    1    179.974
   8   11   13   12      0.026
  19   11   13    1      0.026
  19   11   13   12    179.974
  10   12   13    1    179.974
  10   12   13   11      0.026
  22   12   13    1      0.026
  22   12   13   11    179.974


CHIRAL ATOMS
  22   12   13   11    179.974