N-(2-methoxy-4-nitrophenyl)-3-oxobutanamide

• ChemBase ID: 311436
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: [N+](=O)(c1cc(c(NC(=O)CC(=O)C)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5/c1-7(14)5-11(15)12-9-4-3-8(13(16)17)6-10(9)18-2/h3-4,6H,5H2,1-2H3,(H,12,15)
• InChIKey: AWRWFTFHIONLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-4-nitrophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-methoxy-4-nitrophenyl)-3-oxobutanamide
• Synonyms: N-(2-methoxy-4-nitrophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 91088-39-0
• MDL Number: MFCD01610158

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2151144
• LogD (pH = 7.4): 1.2144291
• Log P: 1.215123
• Molar Refractivity: 63.5999 cm^3
• Polarizability: 23.477741 Å^3
• Polar Surface Area: 98.54 Å^2