1-(hydroxymethyl)cyclobutane-1-carbonitrile

• ChemBase ID: 60625
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1CCC1(CO)C#N
• Canonical SMILES: OCC1(CCC1)C#N
• InChI: InChI=1S/C6H9NO/c7-4-6(5-8)2-1-3-6/h8H,1-3,5H2
• InChIKey: NCEHIMDMICMIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(hydroxymethyl)cyclobutane-1-carbonitrile
• Synonyms: 1-(Hydroxymethyl)cyclobutanecarbonitrile

Database IDs

• MDL Number: MFCD19103511
• PubChem SID: 162026366
• PubChem CID: 56760835

CALCULATED PROPERTIES

• Acid pKa: 14.432177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33421117
• LogD (pH = 7.4): 0.33421114
• Log P: 0.33421117
• Molar Refractivity: 29.8989 cm^3
• Polarizability: 11.528167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false