3-methylidenecyclobutane-1-carbonitrile

• ChemBase ID: 54219
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: C=C1CC(C#N)C1
• Canonical SMILES: N#CC1CC(=C)C1
• InChI: InChI=1S/C6H7N/c1-5-2-6(3-5)4-7/h6H,1-3H2
• InChIKey: ZRWMAMOBIQQJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylidenecyclobutane-1-carbonitrile
• IUPAC Traditional name: 3-methylidenecyclobutane-1-carbonitrile
• Synonyms: 3-Methylene-cyclobutanecarbonitrile; 3-methylenecyclobutanecarbonitrile; 1-Cyano-3-methylidenecyclobutane; 3-Methylenecyclobutane-1-carbonitrile

Database IDs

• CAS Number: 15760-35-7
• MDL Number: MFCD01085401
• PubChem SID: 162058982
• PubChem CID: 27474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9983413
• LogD (pH = 7.4): 0.9983413
• Log P: 0.9983413
• Molar Refractivity: 27.9493 cm^3
• Polarizability: 10.653728 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%