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2-Bromo-3-nitro-4-picoline
2-Bromo-3-nitro-4-picoline ID: B184544
CAS:23056-45-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1cnc(c(c1C)[N+](=O)[O-])Br	
FORMULA: C6H5BrN2O2
MASS: 217.0201
EXACT MASS: 215.9534394
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7440     0.0000 
   N   3    1.2872     0.7433     0.0000 
   C   4    1.4875     1.2896     0.7450     0.0000 
   C   5    1.2855     1.4882     1.2903     0.7472     0.0000 
   C   6    0.7407     1.2868     1.4863     1.2890     0.7419     0.0000 
  Br   7    2.2304     1.9685     1.2894     0.7428     1.2914     1.9680 
   C   8    1.2825     1.9636     2.2280     1.9671     1.2845     0.7417 
   N   9    1.9638     2.2310     1.9696     1.2907     0.7428     1.2861 
   O  10    2.5734     2.6833     2.2356     1.4907     1.2879     1.9655 
   O  11    2.2264     2.6801     2.5770     1.9697     1.2867     1.4857 

             Br   7      C   8      N   9      O  10      O  11
              -------------------------------------------------------
  Br   7    0.0000 
   C   8    2.5759     0.0000 
   N   9    1.4922     1.4842     0.0000 
   O  10    1.2959     2.2269     0.7427     0.0000 
   O  11    2.2351     1.2861     0.7429     1.2853     0.0000 



ATOMIC CHARGES
   C   1    0.0225245536
   C   2    0.0995276231
   N   3   -0.2311659905
   C   4    0.1841759614
   C   5    0.3094757810
   C   6    0.0511144875
  Br   7   -0.0215220640
   C   8    0.0375925932
   N   9    0.0827001092
   O  10   -0.5759615674
   O  11    0.0415385128


BOND ANGLES
   2    1    6  Car  Car  Car    120.161
   1    2    3  Car  Car  Nar    119.867
   2    3    4  Car  Nar  Car    120.110
   5    4    7  Car  Car   Br    120.149
   3    4    7  Nar  Car   Br    120.142
   3    4    5  Nar  Car  Car    119.709
   4    5    9  Car  Car  Ntr    120.043
   6    5    9  Car  Car  Ntr    120.049
   4    5    6  Car  Car  Car    119.908
   5    6    8  Car  Car   C3    119.956
   1    6    8  Car  Car   C3    119.798
   1    6    5  Car  Car  Car    120.246
   5    9   10  Car  Ntr   O-    120.212
   5    9   11  Car  Ntr   O2    119.995
  10    9   11   O-  Ntr   O2    119.793


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