1-(pyridin-4-yl)cyclobutane-1-carbonitrile

• ChemBase ID: 798817
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: C1(CCC1)(C#N)c1ccncc1
• Canonical SMILES: N#CC1(CCC1)c1ccncc1
• InChI: InChI=1S/C10H10N2/c11-8-10(4-1-5-10)9-2-6-12-7-3-9/h2-3,6-7H,1,4-5H2
• InChIKey: TUGSUTQEUUQUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(pyridin-4-yl)cyclobutane-1-carbonitrile
• Synonyms: 1-(pyridin-4-yl)cyclobutanecarbonitrile

Database IDs

• CAS Number: 485828-63-5

CALCULATED PROPERTIES

• Molar Refractivity: 46.0623 cm^3
• Polarizability: 17.745018 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4235204
• LogD (pH = 7.4): 1.5295289
• Log P: 1.5311139

PROPERTIES

Product Information

• Purity: 98%