2-[hydroxy(pyridin-3-yl)methyl]prop-2-enenitrile

• ChemBase ID: 255789
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: C(=C)(C#N)C(c1cnccc1)O
• Canonical SMILES: N#CC(=C)C(c1cccnc1)O
• InChI: InChI=1S/C9H8N2O/c1-7(5-10)9(12)8-3-2-4-11-6-8/h2-4,6,9,12H,1H2
• InChIKey: JOTLMTYVEFIXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enenitrile
• IUPAC Traditional name: 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enenitrile
• Synonyms: 2-[hydroxy(pyridin-3-yl)methyl]acrylonitrile

Database IDs

• MDL Number: MFCD10465690
• PubChem SID: 164311699
• PubChem CID: 10464594

CALCULATED PROPERTIES

• Acid pKa: 13.041596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3859094
• LogD (pH = 7.4): 0.4381892
• Log P: 0.43890992
• Molar Refractivity: 44.5284 cm^3
• Polarizability: 17.008383 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.724

Product Information

• Purity: 95%