1-(3-Bromophenyl)-4-oxocyclohexanecarbonitrile
  -molcms-06192623522D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.6124    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.2267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <ProductName>
1-(3-Bromophenyl)-4-oxocyclohexanecarbonitrile

>  <CASNumber>
1202006-92-5

>  <MolecularFormula>
C13H12NOBr

>  <MDLNo>


>  <MolWt>
278.14

>  <BoilingPoint>


>  <MeltingPoint>


>  <MolFile>


>  <Smiles>
C1=CC(=CC(=C1)Br)C2(CCC(=O)CC2)C#N

$$$$