2-hydroxybut-3-enenitrile

• ChemBase ID: 242028
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: N#CC(C=C)O
• Canonical SMILES: OC(C#N)C=C
• InChI: InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2
• InChIKey: WKFMHXZXCCJSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybut-3-enenitrile
• IUPAC Traditional name: 3-butenenitrile, 2-hydroxy-
• Synonyms: 2-hydroxybut-3-enenitrile

Database IDs

• MDL Number: MFCD01656473
• PubChem SID: 164297938
• PubChem CID: 22060

CALCULATED PROPERTIES

• Acid pKa: 12.203017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03943887
• LogD (pH = 7.4): -0.039445613
• Log P: -0.039438784
• Molar Refractivity: 22.2332 cm^3
• Polarizability: 8.332862 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.405

Product Information

• Purity: 95%