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2-chloro-2-(4'-methoxycarbonylphenylhydrazono)acetic acid ethyl ester
2-chloro-2-(4'-methoxycarbonylphenylhydrazono)acetic acid ethyl ester
ID: BP-12170
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)N/N=C(/C(=O)OCC)\Cl)C(=O)OC	
FORMULA: C12H13ClN2O4
MASS: 284.6956
EXACT MASS: 284.0563846
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    1.5874     1.8000     1.5874     1.0392     0.6000     1.0392 
   N   8    2.0784     2.1633     1.8000     1.2000     1.0392     1.5874 
   C   9    2.6154     2.7496     2.4000     1.8000     1.5875     2.0785 
   C  10    3.1177     3.1749     2.7496     2.1634     2.0785     2.6154 
   O  11    3.6497     3.7470     3.3407     2.7496     2.6154     3.1177 
  Cl  12    2.7489     2.9990     2.7483     2.1620     1.7990     2.1628 
   O  13    3.1745     3.1177     2.6156     2.0785     2.1628     2.7489 
   C  14    4.1551     4.1984     3.7455     3.1734     3.1159     3.6478 
   C  15    4.6825     4.7588     4.3232     3.7435     3.6461     4.1533 
   C  16    1.0409     0.6003     1.0380     1.5867     1.8002     1.5886 
   O  17    1.5866     1.1981     1.5847     2.1608     2.3981     2.1622 
   O  18    1.2015     0.6015     0.6013     1.2012     1.5890     1.5891 
   C  19    1.0403     0.5992     0.0035     0.6034     1.0427     1.2026 

              N   7      N   8      C   9      C  10      O  11     Cl  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    1.0393     0.6001     0.0000 
   C  10    1.5875     1.0393     0.6000     0.0000 
   O  11    2.0785     1.5875     1.0392     0.6000     0.0000 
  Cl  12    1.1991     1.0375     0.5980     1.0375     1.1990     0.0000 
   O  13    1.7990     1.1990     1.0374     0.5979     1.0374     1.5836 
   C  14    2.6134     2.0767     1.5854     1.0374     0.5979     1.7969 
   C  15    3.1141     2.6118     2.0748     1.5839     1.0356     2.1593 
   C  16    2.4002     2.7492     3.3405     3.7465     4.3262     3.5993 
   O  17    2.9981     3.3383     3.9323     4.3242     4.9088     4.1971 
   O  18    2.1648     2.4012     3.0013     3.3418     3.9356     3.3408 
   C  19    1.5910     1.8033     2.4034     2.7527     3.3438     2.7518 

              O  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.1979     0.0000 
   C  15    1.7958     0.5979     0.0000 
   C  16    3.6488     4.7601     5.3288     0.0000 
   O  17    4.1975     5.3288     5.9032     0.5979     0.0000 
   O  18    3.1762     4.3262     4.9088     0.5979     1.0356     0.0000 
   C  19    2.6183     3.7485     4.3262     1.0356     1.5819     0.5979 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.0078276728
   C   2    0.0757339389
   C   3    0.0078276728
   C   4    0.0184609775
   C   5    0.0914982133
   C   6    0.0184609775
   N   7   -0.1161621058
   N   8   -0.1405317482
   C   9    0.2329515912
   C  10    0.3717605743
   O  11   -0.4437548121
  Cl  12   -0.0532448669
   O  13   -0.2421372833
   C  14    0.2089728365
   C  15    0.0512830772
   C  16    0.3413225274
   O  17   -0.2448925979
   O  18   -0.4413272109
   C  19    0.2559505657


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   16  Car  Car   C2    120.273
   3    2   16  Car  Car   C2    119.726
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    7  Car  Car  Npl    120.001
   6    5    7  Car  Car  Npl    119.999
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car  Npl   N2    119.999
   7    8    9  Npl   N2   C2    120.003
   8    9   10   N2   C2   C2    120.003
   8    9   12   N2   C2   Cl    119.996
  10    9   12   C2   C2   Cl    120.001
   9   10   11   C2   C2   O3    119.999
   9   10   13   C2   C2   O2    120.001
  11   10   13   O3   C2   O2    120.001
  10   11   14   C2   O3   C3    120.004
  11   14   15   O3   C3   C3    120.009
   2   16   17  Car   C2   O2    179.723
   2   16   18  Car   C2   O3     60.269
  17   16   18   O2   C2   O3    120.009
  16   18   19   C2   O3   C3    120.009


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