quinoline-7-carbonitrile

• ChemBase ID: 36974
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: c1c(cc2c(c1)cccn2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C10H6N2/c11-7-8-3-4-9-2-1-5-12-10(9)6-8/h1-6H
• InChIKey: OZMHIFNNCZPJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-7-carbonitrile
• IUPAC Traditional name: quinoline-7-carbonitrile
• Synonyms: Quinoline-7-carbonitrile; 7-quinolinecarbonitrile

Database IDs

• CAS Number: 67360-38-7
• MDL Number: MFCD12028057
• PubChem SID: 161000281
• PubChem CID: 22344048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.98679
• LogD (pH = 7.4): 1.986994
• Log P: 1.9869967
• Molar Refractivity: 45.7009 cm^3
• Polarizability: 18.84498 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false