3-cyclopentyl-3-oxopropanenitrile

• ChemBase ID: 248626
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: N#CCC(=O)C1CCCC1
• Canonical SMILES: N#CCC(=O)C1CCCC1
• InChI: InChI=1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2
• InChIKey: FOCJXECLIBAZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-3-oxopropanenitrile
• IUPAC Traditional name: 3-cyclopentyl-3-oxopropanenitrile
• Synonyms: 3-cyclopentyl-3-oxopropanenitrile; 3-CYCLOPENTYL-3-OXO-PROPIONITRILE

Database IDs

• CAS Number: 95882-33-0
• MDL Number: MFCD04114391
• PubChem SID: 164304536
• PubChem CID: 13592118

CALCULATED PROPERTIES

• Acid pKa: 7.792008
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7231814
• LogD (pH = 7.4): 1.5777286
• Log P: 1.7253907
• Molar Refractivity: 38.1194 cm^3
• Polarizability: 14.65563 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%; 98%