Sign In Join Free

Products Information

2-chloro-2-(2'-nitro-4'-chlorophenylhydrazono)acetic acid ethyl ester
2-chloro-2-(2'-nitro-4'-chlorophenylhydrazono)acetic acid ethyl ester
ID: BP-12181
Supplier:BroadPharm

Get a quote


SMILES:c1c(ccc(c1[N+](=O)[O-])N/N=C(/C(=O)OCC)\Cl)Cl	
FORMULA: C10H9Cl2N3O4
MASS: 306.1022
EXACT MASS: 304.9970111
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    1.5875     1.8000     1.5875     1.0393     0.6001     1.0393 
   N   8    2.0785     2.1634     1.8000     1.2001     1.0393     1.5875 
   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 
  Cl  16    1.0374     0.5979     1.0374     1.5854     1.7979     1.5854 
   N  17    1.0347     1.5825     1.7948     1.5825     1.0347     0.5948 
   O  18    1.1964     1.5832     1.5830     1.1959     0.5959     0.5964 
   O  19    0.5959     1.1959     1.5830     1.5832     1.1964     0.5964 

              N   7      N   8      C   9      C  10      O  11     Cl  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.5874     1.0392     0.6000     0.0000 
   O  11    2.0784     1.5874     1.0392     0.6000     0.0000 
  Cl  12    1.1990     1.0375     0.5980     1.0375     1.1990     0.0000 
   O  13    1.7989     1.1989     1.0374     0.5979     1.0374     1.5836 
   C  14    2.6133     2.0766     1.5854     1.0374     0.5979     1.7969 
   C  15    3.1140     2.6117     2.0748     1.5839     1.0356     2.1593 
  Cl  16    2.3979     2.7475     3.3386     3.7450     4.3246     3.5969 
   N  17    1.1975     1.7975     2.1619     2.7479     3.1739     2.0785 
   O  18    0.5996     1.1996     1.5885     2.1640     2.6167     1.5897 
   O  19    1.5850     2.1605     2.6131     3.1724     3.6475     2.6138 

              O  13      C  14      C  15     Cl  16      N  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.1979     0.0000 
   C  15    1.7958     0.5979     0.0000 
  Cl  16    3.6479     4.7588     5.3274     0.0000 
   N  17    2.9964     3.7437     4.1957     2.0721     0.0000 
   O  18    2.3985     3.1739     3.6475     2.1571     0.5979     0.0000 
   O  19    3.3368     4.1957     4.6805     1.5825     0.5979     1.0356 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.0881017543
   C   2    0.0638744910
   C   3    0.0131961070
   C   4    0.0253839410
   C   5    0.1605330726
   C   6    0.3074419975
   N   7   -0.1099146170
   N   8   -0.1403416811
   C   9    0.2329544076
   C  10    0.3717605865
   O  11   -0.4437548121
  Cl  12   -0.0532448561
   O  13   -0.2421372833
   C  14    0.2089728365
   C  15    0.0512830772
  Cl  16   -0.0820358700
   N  17    0.0823719407
   O  18    0.0415262480
   O  19   -0.5759713401


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   16  Car  Car   Cl    119.996
   3    2   16  Car  Car   Cl    120.004
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car  Npl    120.003
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Npl    119.996
   1    6    5  Car  Car  Car    119.999
   5    6   17  Car  Car  Ntr    120.001
   1    6   17  Car  Car  Ntr    120.001
   5    7    8  Car  Npl   N2    120.003
   7    8    9  Npl   N2   C2    119.999
   8    9   10   N2   C2   C2    119.999
   8    9   12   N2   C2   Cl    120.001
  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
   6   17   18  Car  Ntr   O2     60.004
   6   17   19  Car  Ntr   O-     60.004
  18   17   19   O2  Ntr   O-    120.009


TORSION ANGLES
   7    5    6    1    179.974
   7    5    6   17      0.026
   4    5    6    1      0.026
   4    5    6   17    179.974
   5    6    1    2      0.026
  17    6    1    2    179.974
   8    7    5    6    179.974
   8    7    5    4      0.026
   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
   5    6   17   18      0.026
   5    6   17   19    179.974
   1    6   17   18    179.974
   1    6   17   19      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    6      0.026
   3    4    5    7    179.974