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(2-nitrophenyl)acetonitrile

(2-nitrophenyl)acetonitrile ID: BBC/482
CAS:610-66-2
Supplier:Aronis

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SMILES:[O-][N+](=O)c1c(CC#N)cccc1	11888
FORMULA: C8H6N2O2
MASS: 162.1454
EXACT MASS: 162.0429274
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.0000     1.0000     0.0000 
   N   4    5.0000     3.6056     4.0000     0.0000 
   C   5    2.6457     2.0000     1.7320     2.6458     0.0000 
   C   6    1.7320     1.7320     1.0000     3.6055     1.0000     0.0000 
   C   7    2.9999     1.7320     2.0000     2.0000     1.0000     1.7320 
   C   8    3.4641     3.0000     2.6457     2.6458     1.0000     1.7320 
   C   9    2.0000     2.6457     1.7320     4.3589     1.7320     1.0000 
   C  10    3.6055     3.6055     3.0000     3.6055     1.7320     2.0000 
   C  11    3.0000     3.4641     2.6457     4.3589     2.0000     1.7320 
   C  12    4.0000     2.6458     3.0000     1.0000     1.7321     2.6458 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     2.0000     0.0000 
   C  10    2.6457     1.0000     1.7320     0.0000 
   C  11    2.9999     1.7320     1.0000     1.0000     0.0000 
   C  12    1.0001     2.0000     3.4641     3.0000     3.6055     0.0000 




ATOMIC CHARGES
   O   1   -0.5760153151
   O   2    0.0414710457
   N   3    0.0806126855
   N   4   -0.1955104742
   C   5    0.0623255226
   C   6    0.2869676204
   C   7    0.1377453586
   C   8    0.0028629045
   C   9    0.0749581770
   C  10    0.0001117801
   C  11    0.0062854394
   C  12    0.0781852555


BOND ANGLES
   1    3    2   O-  Ntr   O2    119.999
   1    3    6   O-  Ntr  Car    120.001
   2    3    6   O2  Ntr  Car    120.001
   6    5    7  Car  Car   C3    119.999
   6    5    8  Car  Car  Car    120.001
   7    5    8   C3  Car  Car    120.001
   3    6    5  Ntr  Car  Car    120.001
   3    6    9  Ntr  Car  Car    120.001
   5    6    9  Car  Car  Car    119.999
   5    7   12  Car   C3   C1    120.001
   5    8   10  Car  Car  Car    120.001
   6    9   11  Car  Car  Car    120.001
   8   10   11  Car  Car  Car    119.999
   9   11   10  Car  Car  Car    120.001
   4   12    7   N1   C1   C3    179.974


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