1-hydroxycyclopentane-1-carbonitrile

• ChemBase ID: 263208
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC1(O)CCCC1
• Canonical SMILES: N#CC1(O)CCCC1
• InChI: InChI=1S/C6H9NO/c7-5-6(8)3-1-2-4-6/h8H,1-4H2
• InChIKey: JZHFFOQSXKDOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00043764
• PubChem SID: 164319118
• PubChem CID: 199855

CALCULATED PROPERTIES

• Acid pKa: 12.228011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60020405
• LogD (pH = 7.4): 0.6001977
• Log P: 0.6002041
• Molar Refractivity: 29.7782 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): 0.213

Product Information

• Purity: 95%