N-(4-nitrophenyl)-3-oxobutanamide

• ChemBase ID: 229132
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: [N+](=O)(c1ccc(NC(=O)CC(=O)C)cc1)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])CC(=O)C
• InChI: InChI=1S/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-5H,6H2,1H3,(H,11,14)
• InChIKey: KCXJQNDNGLRYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-nitrophenyl)-3-oxobutanamide
• Synonyms: N-(4-Nitro-phenyl)-3-oxo-butyramide

Database IDs

• CAS Number: 4835-39-6
• MDL Number: MFCD00452522
• PubChem SID: 164285042
• PubChem CID: 78547

CALCULATED PROPERTIES

• Acid pKa: 10.517795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3727902
• LogD (pH = 7.4): 1.3724636
• Log P: 1.3727944
• Molar Refractivity: 58.1409 cm^3
• Polarizability: 20.919777 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%