N-(3-nitrophenyl)-3-oxobutanamide

• ChemBase ID: 229119
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: [N+](=O)(c1cc(NC(=O)CC(=O)C)ccc1)[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])CC(=O)C
• InChI: InChI=1S/C10H10N2O4/c1-7(13)5-10(14)11-8-3-2-4-9(6-8)12(15)16/h2-4,6H,5H2,1H3,(H,11,14)
• InChIKey: KQAQKCOLRNMYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25233-49-2
• MDL Number: MFCD00024361
• PubChem SID: 164285029
• PubChem CID: 296089

CALCULATED PROPERTIES

• Acid pKa: 10.3775215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3727885
• LogD (pH = 7.4): 1.3723375
• Log P: 1.3727944
• Molar Refractivity: 58.1409 cm^3
• Polarizability: 20.920044 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%