1-(pyridin-3-yl)cyclobutane-1-carbonitrile

• ChemBase ID: 798818
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: C1(CCC1)(C#N)c1cnccc1
• Canonical SMILES: N#CC1(CCC1)c1cccnc1
• InChI: InChI=1S/C10H10N2/c11-8-10(4-2-5-10)9-3-1-6-12-7-9/h1,3,6-7H,2,4-5H2
• InChIKey: DQZLHOIGWFEGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(pyridin-3-yl)cyclobutane-1-carbonitrile
• Synonyms: 1-(pyridin-3-yl)cyclobutanecarbonitrile

Database IDs

• CAS Number: 485828-50-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4645283
• LogD (pH = 7.4): 1.5301915
• Log P: 1.5311139
• Molar Refractivity: 46.0623 cm^3
• Polarizability: 17.74531 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%