3-oxo-2,3-diphenylpropanenitrile

• ChemBase ID: 265370
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: C(C(=O)c1ccccc1)(C#N)c1ccccc1
• Canonical SMILES: N#CC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11NO/c16-11-14(12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,14H
• InChIKey: JATZBKSNYZHCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-diphenylpropanenitrile
• IUPAC Traditional name: 3-oxo-2,3-diphenylpropanenitrile
• Synonyms: 3-oxo-2,3-diphenylpropanenitrile

Database IDs

• MDL Number: MFCD00193641
• PubChem SID: 164321280
• PubChem CID: 21522

CALCULATED PROPERTIES

• Acid pKa: 11.046455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1578596
• LogD (pH = 7.4): 3.157763
• Log P: 3.157861
• Molar Refractivity: 66.4537 cm^3
• Polarizability: 25.35289 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%