Marvin  02041116532D          

 10 10  0  0  0  0            999 V2000
    5.7741  -11.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885  -12.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596  -12.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596  -11.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451  -11.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741  -12.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885  -11.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174  -11.5781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2029  -11.1657    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2029  -10.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  1  7  1  0  0  0  0
  7  2  2  0  0  0  0
  2  6  1  0  0  0  0
  6  3  2  0  0  0  0
  4  5  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
> <ID>
CHEBI:39931

> <NAME>
3-nitrotoluene

> <DEFINITION>
A mononitrotoluene carrying a nitro group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35228; CHEBI:39924

> <SYNONYM>
meta-Nitrotoluol; m-Nitrotoluol; m-nitrotoluene; m-methylnitrobenzene; 3-Nitrotoluol; 3-nitrotoluene; 3-NITROTOLUENE

> <IUPAC_NAME>
1-methyl-3-nitrobenzene

> <FORMULA>
C7H7NO2

> <MASS>
137.13600

> <MONOISOTOPIC_MASS>
137.04768

> <CHARGE>
0

> <SMILES>
Cc1cccc(c1)[N+]([O-])=O

> <INCHI>
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

> <INCHIKEY>
QZYHIOPPLUPUJF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1906910

> <CAS_REGISTRY_NUMBER>
99-08-1

> <GMELIN_REGISTRY_NUMBER>
279176

> <REAXYS_REGISTRY_NUMBER>
1906910

> <CHEMIDPLUS>
99-08-1

> <KEGG_COMPOUND_ACCESSION>
C19486

> <NIST_CHEMISTRY_WEBBOOK>
99-08-1

> <PDBECHEM_ACCESSION>
3NT

> <WIKIPEDIA_ACCESSION>
3-Nitrotoluene

> <PUBMED_CITATION>
23212174; 23250222

$$$$