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5-bromo-4-methyl-1H-pyridin-2-one
5-bromo-4-methyl-1H-pyridin-2-one ID: AN-2186
CAS:164513-38-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(cc(=O)[nH]c1)C	819937
FORMULA: C6H6BrNO
MASS: 188.0219
EXACT MASS: 186.9632758
INTERATOMIC DISTANCES

             Br   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.0000     0.0000 
   N   3    2.6458     1.7320     0.0000 
   C   4    1.7321     2.6457     2.0000     0.0000 
   C   5    1.0000     3.0000     1.7321     1.0001     0.0000 
   C   6    2.6458     1.7320     1.7320     1.0000     1.7321     0.0000 
   C   7    2.0000     3.4641     3.0000     1.0000     1.7321     1.7320 
   C   8    1.7320     2.6458     1.0001     1.7321     1.0000     2.0000 
   C   9    3.0000     1.0000     1.0000     1.7320     2.0000     1.0000 
   H  10    3.1408     1.8397     2.2900     1.4157     2.2901     0.6200 
   H  11    1.4956     3.8121     3.0634     1.1766     1.5201     2.1114 
   H  12    2.3716     4.0130     3.6200     1.6200     2.2901     2.2901 
   H  13    2.5559     3.1995     3.0634     1.1766     2.1115     1.5200 
   H  14    1.8397     3.1408     1.4158     2.2901     1.4158     2.6200 
   H  15    3.1408     1.8396     0.6200     2.6200     2.2901     2.2901 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    2.6457     1.7321     0.0000 
   H  10    1.8396     2.6200     1.4158     0.0000 
   H  11    0.6200     2.5121     2.9083     2.3470     0.0000 
   H  12    0.6200     3.2380     3.2380     2.2900     0.8768     0.0000 
   H  13    0.6200     2.9083     2.5121     1.4244     1.2400     0.8768 
   H  14    3.1408     0.6200     2.2901     3.2400     2.9171     3.7058 
   H  15    3.6200     1.4158     1.4158     2.8059     3.6727     4.2400 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.4625     0.0000 
   H  15    3.6727     1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0485280065
   O   2   -0.2679040205
   N   3   -0.3280273239
   C   4   -0.0299941022
   C   5    0.0369212227
   C   6    0.0067349684
   C   7   -0.0384486280
   C   8    0.0191537779
   C   9    0.2490236402
   H  10    0.0674486709
   H  11    0.0277889051
   H  12    0.0277889051
   H  13    0.0277889051
   H  14    0.0819006284
   H  15    0.1683524574


BOND ANGLES
   8    3    9  Car  Nar  Car    120.001
   8    3   15  Car  Nar   HC    119.998
   9    3   15  Car  Nar   HC    120.001
   5    4    6  Car  Car  Car    120.001
   5    4    7  Car  Car   C3    119.998
   6    4    7  Car  Car   C3    120.001
   1    5    4   Br  Car  Car    120.001
   1    5    8   Br  Car  Car    120.001
   4    5    8  Car  Car  Car    119.998
   4    6    9  Car  Car  Car    120.001
   4    6   10  Car  Car   HC    119.998
   9    6   10  Car  Car   HC    120.002
   4    7   11  Car   C3   HC     90.000
   4    7   12  Car   C3   HC    179.974
   4    7   13  Car   C3   HC     90.000
  11    7   12   HC   C3   HC     90.000
  11    7   13   HC   C3   HC    179.974
  12    7   13   HC   C3   HC     90.000
   3    8    5  Nar  Car  Car    119.998
   3    8   14  Nar  Car   HC    120.000
   5    8   14  Car  Car   HC    120.002
   2    9    3   O2  Car  Nar    119.999
   2    9    6   O2  Car  Car    120.001
   3    9    6  Nar  Car  Car    120.001


TORSION ANGLES
   9    3    8    5      0.026
   9    3    8   14    179.974
  15    3    8    5    179.974
  15    3    8   14      0.026
   8    3    9    2    179.974
   8    3    9    6      0.026
  15    3    9    2      0.026
  15    3    9    6    179.974
   6    4    5    1    179.974
   6    4    5    8      0.026
   7    4    5    1      0.026
   7    4    5    8    179.974
   5    4    6    9      0.026
   5    4    6   10    179.974
   7    4    6    9    179.974
   7    4    6   10      0.026
   5    4    7   11      0.026
   5    4    7   12    180.000
   5    4    7   13    179.974
   6    4    7   11    179.974
   6    4    7   12    180.000
   6    4    7   13      0.026
   1    5    8    3    179.974
   1    5    8   14      0.026
   4    5    8    3      0.026
   4    5    8   14    179.974
   4    6    9    2    179.974
   4    6    9    3      0.026
  10    6    9    2      0.026
  10    6    9    3    179.974