Marvin  09160816272D          

 16 17  0  0  0  0            999 V2000
    0.1875    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    3.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    2.8688    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6164    3.2813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9019    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.4312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.8437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  2  0  0  0  0
 13  5  1  0  0  0  0
  5 12  1  0  0  0  0
 12  8  2  0  0  0  0
  8  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  4  10   1  11  -1  15   1  16  -1
M  END
> <ID>
CHEBI:50640

> <NAME>
1,5-dinitronaphthalene

> <DEFINITION>
A  dinitronaphthalene carrying nitro groups at positions 1 and 5.

> <STAR>
3

> <IUPAC_NAME>
1,5-dinitronaphthalene

> <FORMULA>
C10H6N2O4

> <MASS>
218.16572

> <MONOISOTOPIC_MASS>
218.03276

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O

> <INCHI>
InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H

> <INCHIKEY>
ZUTCJXFCHHDFJS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
605-71-0

> <REAXYS_REGISTRY_NUMBER>
527184

> <CHEMIDPLUS>
605-71-0

> <NIST_CHEMISTRY_WEBBOOK>
605-71-0

> <PUBMED_CITATION>
18440115; 7531283

$$$$