3-cyclohexyl-3-oxopropanenitrile

• ChemBase ID: 240525
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: N#CCC(=O)C1CCCCC1
• Canonical SMILES: N#CCC(=O)C1CCCCC1
• InChI: InChI=1S/C9H13NO/c10-7-6-9(11)8-4-2-1-3-5-8/h8H,1-6H2
• InChIKey: SFILZUIMJFKTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-3-oxopropanenitrile
• IUPAC Traditional name: 3-cyclohexyl-3-oxopropanenitrile
• Synonyms: 3-cyclohexyl-3-oxopropanenitrile

Database IDs

• CAS Number: 62455-70-3
• MDL Number: MFCD07700128
• PubChem SID: 164296435
• PubChem CID: 11309597

CALCULATED PROPERTIES

• Acid pKa: 7.792008
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1677501
• LogD (pH = 7.4): 2.0222974
• Log P: 2.1699593
• Molar Refractivity: 42.7204 cm^3
• Polarizability: 16.493587 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%