Sign In Join Free

Products Information

6-chloro-3-nitropyridine-2-carbonitrile
6-chloro-3-nitropyridine-2-carbonitrile
ID: BP-11923
CAS:93683-65-9
Supplier:BroadPharm

Get a quote


SMILES:c1(ccc(c(n1)C#N)[N+](=O)[O-])Cl	
FORMULA: C6H2ClN3O2
MASS: 183.5520
EXACT MASS: 182.9835540
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    1.0391     0.6000     0.0000 
   C   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   N   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
  Cl   7    0.5979     1.0374     1.5854     1.7979     1.5854     1.0374 
   C   8    1.5855     1.7979     1.5855     1.0374     0.5980     1.0375 
   N   9    2.1756     2.3350     2.0278     1.4328     1.1552     1.6354 
   N  10    1.7995     1.5861     1.0375     0.5996     1.0401     1.5878 
   O  11    1.5865     1.5849     1.1964     0.5964     0.6006     1.2006 
   O  12    1.5882     1.2005     0.6005     0.6011     1.2010     1.5884 

             Cl   7      C   8      N   9      N  10      O  11      O  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    2.0749     0.0000 
   N   9    2.6728     0.5979     0.0000 
   N  10    2.3974     1.2010     1.3416     0.0000 
   O  11    2.1608     0.6031     0.8492     0.5979     0.0000 
   O  12    2.1620     1.5869     1.8695     0.5980     1.0357     0.0000 




ATOMIC CHARGES
   C   1    0.1394998864
   C   2    0.0371604631
   C   3    0.0800928906
   C   4    0.3171401844
   C   5    0.2194229746
   N   6   -0.2179714628
  Cl   7   -0.0613067585
   C   8    0.1261704227
   N   9   -0.1890495233
   N  10    0.0832363669
   O  11    0.0415538818
   O  12   -0.5759493259


BOND ANGLES
   2    1    7  Car  Car   Cl    120.004
   6    1    7  Nar  Car   Cl    119.995
   2    1    6  Car  Car  Nar    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   3    4   10  Car  Car  Ntr    119.744
   5    4   10  Car  Car  Ntr    120.256
   4    5    6  Car  Car  Nar    120.001
   4    5    8  Car  Car   C1    119.999
   6    5    8  Nar  Car   C1    120.000
   1    6    5  Car  Nar  Car    119.999
   5    8    9  Car   C1   N1    150.001
   4   10   11  Car  Ntr   O2     59.744
   4   10   12  Car  Ntr   O-     60.255
  11   10   12   O2  Ntr   O-    119.999


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