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2-Picoline-N-oxide
2-Picoline-N-oxide ID: API-42876
CAS:931-19-1
Supplier:APIchem

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SMILES:[O-][n+]1c(cccc1)C	ChemMol.com
FORMULA: C6H7NO
MASS: 109.1259
EXACT MASS: 109.0527638
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.0000     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    2.6457     1.7320     1.0000     0.0000 
   C   5    2.0000     1.7320     1.0000     1.7320     0.0000 
   C   6    1.7321     1.0001     1.7321     2.0000     2.6458     0.0000 
   C   7    3.0000     2.0000     1.7320     1.0000     2.6457     1.7321 
   C   8    2.6458     1.7321     2.0000     1.7321     3.0000     1.0000 
   H   9    3.1407     2.2900     1.4158     0.6200     1.8397     2.6200 
   H  10    2.5557     2.1114     1.1766     1.5200     0.6200     2.9083 
   H  11    2.3715     2.2900     1.6199     2.2900     0.6200     3.2380 
   H  12    1.4955     1.5200     1.1766     2.1114     0.6200     2.5121 
   H  13    1.8397     1.4158     2.2901     2.6200     3.1408     0.6200 
   H  14    3.6200     2.6200     2.2901     1.4158     3.1407     2.2901 
   H  15    3.1408     2.2901     2.6200     2.2901     3.6200     1.4158 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   H   9    1.4157     2.2901     0.0000 
   H  10    2.5121     3.0634     1.4245     0.0000 
   H  11    3.2379     3.6200     2.2901     0.8768     0.0000 
   H  12    2.9083     3.0634     2.3470     1.2399     0.8768     0.0000 
   H  13    2.2901     1.4158     3.2400     3.4624     3.7058     2.9170 
   H  14    0.6200     1.4158     1.6199     2.9170     3.7058     3.4624 
   H  15    1.4158     0.6200     2.8059     3.6727     4.2400     3.6727 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.6196033994
   N   2   -0.1749617359
   C   3    0.1922924094
   C   4    0.0063312157
   C   5    0.0219835525
   C   6    0.1830692735
   C   7   -0.0502318469
   C   8    0.0033799230
   H   9    0.0679935367
   H  10    0.0336560926
   H  11    0.0336560926
   H  12    0.0336560926
   H  13    0.1389328503
   H  14    0.0621414061
   H  15    0.0677045371


BOND ANGLES
   1    2    3   O-  Nar  Car    120.001
   1    2    6   O-  Nar  Car    119.998
   3    2    6  Car  Nar  Car    120.001
   2    3    4  Nar  Car  Car    120.001
   2    3    5  Nar  Car   C3    119.999
   4    3    5  Car  Car   C3    120.001
   3    4    7  Car  Car  Car    120.001
   3    4    9  Car  Car   HC    120.002
   7    4    9  Car  Car   HC    119.998
   3    5   10  Car   C3   HC     90.001
   3    5   11  Car   C3   HC    179.974
   3    5   12  Car   C3   HC     89.999
  10    5   11   HC   C3   HC     90.000
  10    5   12   HC   C3   HC    179.974
  11    5   12   HC   C3   HC     90.000
   2    6    8  Nar  Car  Car    119.998
   2    6   13  Nar  Car   HC    120.000
   8    6   13  Car  Car   HC    120.002
   4    7    8  Car  Car  Car    120.001
   4    7   14  Car  Car   HC    120.001
   8    7   14  Car  Car   HC    119.998
   6    8    7  Car  Car  Car    119.998
   6    8   15  Car  Car   HC    120.002
   7    8   15  Car  Car   HC    120.000


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