3-hydroxycyclobutane-1-carbonitrile

• ChemBase ID: 292252
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: OC1CC(C1)C#N
• Canonical SMILES: OC1CC(C1)C#N
• InChI: InChI=1S/C5H7NO/c6-3-4-1-5(7)2-4/h4-5,7H,1-2H2
• InChIKey: MMJQJSQOTGZCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxycyclobutane-1-carbonitrile
• IUPAC Traditional name: 3-hydroxycyclobutane-1-carbonitrile
• Synonyms: 3-Hydroxycyclobutanecarbonitrile

Database IDs

• CAS Number: 20249-17-6
• PubChem SID: 180677783
• PubChem CID: 22408685

CALCULATED PROPERTIES

• Acid pKa: 15.451492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32775047
• LogD (pH = 7.4): -0.3277505
• Log P: -0.32775047
• Molar Refractivity: 25.2927 cm^3
• Polarizability: 9.697537 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%