Molecule ID: 6080437

IUPAC Name: (4E)-4-(ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one

Description: The molecule is a 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has a role as a hapten. It is a gamma-lactone and a member of 1,3-oxazoles.

SMILES: CCO/C=C1/N=C(c2ccc([N+](=O)[O-])cc2)OC1=O

SELFIES: [C][C][O][/C][=C][/N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Ring1][=C][=O]

InChI: InChI=1S/C12H10N2O5/c1-2-18-7-10-12(15)19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3/b10-7+

Molecular Properties:
- Polar Surface Area: 93.7 Ų
- LogP: 1.9