Molecule ID: 71435294

IUPAC Name: ethyl-[(4-nitrophenyl)methoxy]phosphinic acid

Description: The molecule is a C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound and a phosphonic ester.

SMILES: CCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1

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

InChI: InChI=1S/C9H12NO5P/c1-2-16(13,14)15-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,13,14)

Molecular Properties:
- Polar Surface Area: 92.4 Ų
- LogP: 0.6