5-hydroxypentanenitrile

• ChemBase ID: 274741
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCCCCO
• Canonical SMILES: OCCCCC#N
• InChI: InChI=1S/C5H9NO/c6-4-2-1-3-5-7/h7H,1-3,5H2
• InChIKey: ISCJLIJIOFOWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypentanenitrile
• IUPAC Traditional name: 5-hydroxypentanenitrile
• Synonyms: 5-hydroxypentanenitrile

Database IDs

• MDL Number: MFCD09746052
• PubChem SID: 164330651
• PubChem CID: 10887840

CALCULATED PROPERTIES

• Acid pKa: 16.475563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.012402288
• LogD (pH = 7.4): -0.012402288
• Log P: -0.012402288
• Molar Refractivity: 27.3806 cm^3
• Polarizability: 10.412203 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.794

Product Information

• Purity: 95%