3-oxocyclobutane-1-carbonitrile

• ChemBase ID: 294417
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: N#CC1CC(=O)C1
• Canonical SMILES: N#CC1CC(=O)C1
• InChI: InChI=1S/C5H5NO/c6-3-4-1-5(7)2-4/h4H,1-2H2
• InChIKey: MSAGLWTVMUDVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclobutane-1-carbonitrile
• IUPAC Traditional name: 3-oxocyclobutane-1-carbonitrile
• Synonyms: 3-Oxocyclobutanecarbonitrile

Database IDs

• CAS Number: 20249-16-5
• PubChem SID: 180679948
• PubChem CID: 13082390

CALCULATED PROPERTIES

• Acid pKa: 16.961119
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12024969
• LogD (pH = 7.4): -0.12024969
• Log P: -0.12024969
• Molar Refractivity: 24.2646 cm^3
• Polarizability: 9.1592 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%