Marvin  02060911142D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <ID>
CHEBI:37965

> <NAME>
2H-pyran-2-one

> <DEFINITION>
The simplest member of the class of 2-pyranones that is 2H-pyran with an oxo substituent at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:37964; CHEBI:26450

> <SYNONYM>
pyran-2-one; coumalin; alpha-pyrone; 5-hydroxy-2,4-pentadienoic acid delta-lactone; 2-pyrone; 2-pyranone; 2-oxo-2H-pyran

> <IUPAC_NAME>
2H-pyran-2-one

> <FORMULA>
C5H4O2

> <MASS>
96.08406

> <MONOISOTOPIC_MASS>
96.02113

> <CHARGE>
0

> <SMILES>
O=c1cccco1

> <INCHI>
InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H

> <INCHIKEY>
ZPSJGADGUYYRKE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1511

> <CAS_REGISTRY_NUMBER>
504-31-4

> <CHEMIDPLUS>
504-31-4

> <NIST_CHEMISTRY_WEBBOOK>
504-31-4

$$$$