3-(3-nitrophenyl)-3-oxopropanenitrile

• ChemBase ID: 91343
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [N+](=O)(c1cccc(c1)C(=O)CC#N)[O-]
• Canonical SMILES: N#CCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c10-5-4-9(12)7-2-1-3-8(6-7)11(13)14/h1-3,6H,4H2
• InChIKey: OTZUXMACTFIJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-nitrophenyl)-3-oxopropanenitrile
• Synonyms: 3-Nitrobenzoylacetonitrile; 3-(3-nitrophenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 21667-64-1
• MDL Number: MFCD00067918
• PubChem SID: 162078047
• PubChem CID: 12382744

CALCULATED PROPERTIES

• Acid pKa: 8.215112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4202195
• LogD (pH = 7.4): 1.3592633
• Log P: 1.4210548
• Molar Refractivity: 48.1047 cm^3
• Polarizability: 17.6852 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%; 98%