3-hydroxycyclopentane-1-carbonitrile

• ChemBase ID: 241841
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC1CC(CC1)O
• Canonical SMILES: N#CC1CCC(C1)O
• InChI: InChI=1S/C6H9NO/c7-4-5-1-2-6(8)3-5/h5-6,8H,1-3H2
• InChIKey: CBYFMEDJHNTXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxycyclopentane-1-carbonitrile
• IUPAC Traditional name: 3-hydroxycyclopentane-1-carbonitrile
• Synonyms: 3-hydroxycyclopentane-1-carbonitrile

Database IDs

• MDL Number: MFCD21184625
• PubChem SID: 164297751
• PubChem CID: 22636846

CALCULATED PROPERTIES

• Acid pKa: 15.214697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.116818175
• LogD (pH = 7.4): 0.116818175
• Log P: 0.116818175
• Molar Refractivity: 29.8937 cm^3
• Polarizability: 11.528167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%