2-cyclopentyl-2-hydroxyacetonitrile

• ChemBase ID: 235466
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CC(C1CCCC1)O
• Canonical SMILES: OC(C1CCCC1)C#N
• InChI: InChI=1S/C7H11NO/c8-5-7(9)6-3-1-2-4-6/h6-7,9H,1-4H2
• InChIKey: CAHMXFSHMWZLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-2-hydroxyacetonitrile
• IUPAC Traditional name: 2-cyclopentyl-2-hydroxyacetonitrile
• Synonyms: 2-cyclopentyl-2-hydroxyacetonitrile

Database IDs

• MDL Number: MFCD16668972
• PubChem SID: 164291376
• PubChem CID: 18932025

CALCULATED PROPERTIES

• Acid pKa: 12.291969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8990259
• LogD (pH = 7.4): 0.89902043
• Log P: 0.899026
• Molar Refractivity: 34.2145 cm^3
• Polarizability: 13.362658 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%