3-(4-nitrophenyl)-3-oxopropanenitrile

• ChemBase ID: 91342
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)CC#N)[O-]
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5H2
• InChIKey: DXYPCBNFJFSXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-nitrophenyl)-3-oxopropanenitrile
• Synonyms: 4-Nitrobenzoylacetonitrile; 3-(4-Nitrophenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 3383-43-5
• MDL Number: MFCD00463893
• PubChem SID: 162078046
• PubChem CID: 591459

CALCULATED PROPERTIES

• Acid pKa: 8.213028
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4202155
• LogD (pH = 7.4): 1.3589864
• Log P: 1.4210548
• Molar Refractivity: 48.1047 cm^3
• Polarizability: 17.68552 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%