Marvin  11081109572D          

  9 10  0  0  0  0            999 V2000
   -1.9063    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    1.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <ID>
CHEBI:38814

> <NAME>
1,3-benzoxazole

> <DEFINITION>
A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5.

> <STAR>
3

> <SYNONYM>
Benzoxazole; 1-Oxa-3-azaindene; 1-Oxa-3-aza-1H-indene

> <IUPAC_NAME>
1,3-benzoxazole

> <FORMULA>
C7H5NO

> <MASS>
119.12070

> <MONOISOTOPIC_MASS>
119.03711

> <CHARGE>
0

> <SMILES>
c1ccc2ocnc2c1

> <INCHI>
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

> <INCHIKEY>
BCMCBBGGLRIHSE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
109467

> <CAS_REGISTRY_NUMBER>
273-53-0

> <REAXYS_REGISTRY_NUMBER>
109467

> <CHEMIDPLUS>
273-53-0

> <NIST_CHEMISTRY_WEBBOOK>
273-53-0

> <WIKIPEDIA_ACCESSION>
Benzoxazole

$$$$