quinoline-4-carbonitrile

• ChemBase ID: 799367
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: c1cc2c(cc1)c(ccn2)C#N
• Canonical SMILES: N#Cc1ccnc2c1cccc2
• InChI: InChI=1S/C10H6N2/c11-7-8-5-6-12-10-4-2-1-3-9(8)10/h1-6H
• InChIKey: JBSAUEMFOKUWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-4-carbonitrile
• IUPAC Traditional name: 4-cyanoquinoline
• Synonyms: Quinoline-4-carbonitrile

Database IDs

• CAS Number: 2973-27-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.986994
• LogD (pH = 7.4): 1.9869967
• Log P: 1.9869967
• Molar Refractivity: 45.7009 cm^3
• Polarizability: 18.848902 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%