Marvin  11081110312D          

  9 10  0  0  0  0            999 V2000
   -2.6813   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <ID>
CHEBI:51554

> <NAME>
1,2-benzoxazole

> <DEFINITION>
A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5.

> <STAR>
3

> <SYNONYM>
Indoxazene; benzisoxazole; benz(d)isoxazole; 4,5-Benzisoxazole; 1-Oxa-2-aza-1H-indene

> <IUPAC_NAME>
1,2-benzoxazole

> <FORMULA>
C7H5NO

> <MASS>
119.12070

> <MONOISOTOPIC_MASS>
119.03711

> <CHARGE>
0

> <SMILES>
c1ccc2oncc2c1

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

> <INCHIKEY>
KTZQTRPPVKQPFO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2154

> <CAS_REGISTRY_NUMBER>
271-95-4

> <REAXYS_REGISTRY_NUMBER>
2154

> <CHEMIDPLUS>
271-95-4

> <NIST_CHEMISTRY_WEBBOOK>
271-95-4

> <WIKIPEDIA_ACCESSION>
Benzisoxazole

$$$$