1-(3-nitrophenyl)butan-1-one
  -molcms-05222601192D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    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
    0.8660    0.5000    0.0000 C   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
    0.0000   -1.0000    0.0000 C   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
   -1.7321   -1.0000    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
   -0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
  5 12  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
>  <ProductName>
1-(3-nitrophenyl)butan-1-one

>  <CASNumber>
50766-86-4

>  <MolecularFormula>
C10H11NO3

>  <MDLNo>


>  <MolWt>
193.20

>  <BoilingPoint>


>  <MeltingPoint>


>  <MolFile>


>  <Smiles>
[N+](C(C)CC(C1C=CC=CC=1)=O)([O-])=O

$$$$