3-cyclopentyl-3-oxo-2-phenylpropanenitrile

• ChemBase ID: 270824
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: C(C(=O)C1CCCC1)(C#N)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)C(=O)C1CCCC1
• InChI: InChI=1S/C14H15NO/c15-10-13(11-6-2-1-3-7-11)14(16)12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-9H2
• InChIKey: HAZKPNSNJYJYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-3-oxo-2-phenylpropanenitrile
• IUPAC Traditional name: 3-cyclopentyl-3-oxo-2-phenylpropanenitrile
• Synonyms: 3-cyclopentyl-3-oxo-2-phenylpropanenitrile

Database IDs

• MDL Number: MFCD11208540
• PubChem SID: 164326734
• PubChem CID: 43156646

CALCULATED PROPERTIES

• Acid pKa: 10.056182
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4021688
• LogD (pH = 7.4): 3.4012244
• Log P: 3.402181
• Molar Refractivity: 62.7889 cm^3
• Polarizability: 24.24487 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%