azetidine-3-carbonitrile

• ChemBase ID: 288539
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: N#CC1CNC1
• Canonical SMILES: N#CC1CNC1
• InChI: InChI=1S/C4H6N2/c5-1-4-2-6-3-4/h4,6H,2-3H2
• InChIKey: PBIUUJCEMUAWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carbonitrile
• IUPAC Traditional name: azetidine-3-carbonitrile
• Synonyms: Azetidine-3-carbonitrile

Database IDs

• CAS Number: 732976-86-2
• PubChem SID: 180674070
• PubChem CID: 22132384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6206653
• LogD (pH = 7.4): -0.9935583
• Log P: -0.6391414
• Molar Refractivity: 22.5446 cm^3
• Polarizability: 8.7398205 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%