1-hydroxycyclobutane-1-carbonitrile

• ChemBase ID: 236093
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: N#CC1(O)CCC1
• Canonical SMILES: N#CC1(O)CCC1
• InChI: InChI=1S/C5H7NO/c6-4-5(7)2-1-3-5/h7H,1-3H2
• InChIKey: VGOUNPBUASFCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12169298
• PubChem SID: 164292003
• PubChem CID: 43436578

CALCULATED PROPERTIES

• Acid pKa: 12.348942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1556354
• LogD (pH = 7.4): 0.15563057
• Log P: 0.15563546
• Molar Refractivity: 25.1772 cm^3
• Polarizability: 9.697537 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%