2-hydroxypentanenitrile

• ChemBase ID: 237275
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CC(O)CCC
• Canonical SMILES: CCCC(C#N)O
• InChI: InChI=1S/C5H9NO/c1-2-3-5(7)4-6/h5,7H,2-3H2,1H3
• InChIKey: AANFRDGJHYLLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypentanenitrile
• IUPAC Traditional name: 2-hydroxypentanenitrile
• Synonyms: 2-hydroxypentanenitrile

Database IDs

• MDL Number: MFCD09838877
• PubChem SID: 164293185
• PubChem CID: 94313

CALCULATED PROPERTIES

• Acid pKa: 12.549233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5532104
• LogD (pH = 7.4): 0.55320734
• Log P: 0.55321044
• Molar Refractivity: 26.9441 cm^3
• Polarizability: 10.412203 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.208

Product Information

• Purity: 95%