2-(2-methylphenyl)-3-oxo-5-phenylpentanenitrile

• ChemBase ID: 272531
• Molecular Formular: C18H17NO
• Molecular Mass: 263.33368
• Monoisotopic Mass: 263.13101417
• SMILES: C(c1c(C)cccc1)(C#N)C(=O)CCc1ccccc1
• Canonical SMILES: N#CC(c1ccccc1C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C18H17NO/c1-14-7-5-6-10-16(14)17(13-19)18(20)12-11-15-8-3-2-4-9-15/h2-10,17H,11-12H2,1H3
• InChIKey: OMPAPUTUDHNMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-3-oxo-5-phenylpentanenitrile
• IUPAC Traditional name: 2-(2-methylphenyl)-3-oxo-5-phenylpentanenitrile
• Synonyms: 2-(2-methylphenyl)-3-oxo-5-phenylpentanenitrile

Database IDs

• MDL Number: MFCD13658643
• PubChem SID: 164328441
• PubChem CID: 43333899

CALCULATED PROPERTIES

• Acid pKa: 10.24435
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5255694
• LogD (pH = 7.4): 4.5249567
• Log P: 4.525577
• Molar Refractivity: 80.5518 cm^3
• Polarizability: 30.833063 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%