4-methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile

• ChemBase ID: 58298
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1ccc2c(c1)c(c(c(=O)[nH]2)C#N)C
• Canonical SMILES: N#Cc1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C11H8N2O/c1-7-8-4-2-3-5-10(8)13-11(14)9(7)6-12/h2-5H,1H3,(H,13,14)
• InChIKey: XNWOEPJJGKULBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-methyl-2-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 4-Methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD00833317
• PubChem SID: 162063061
• PubChem CID: 603563

CALCULATED PROPERTIES

• Acid pKa: 12.475716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7083955
• LogD (pH = 7.4): 1.7083921
• Log P: 1.7083956
• Molar Refractivity: 54.6148 cm^3
• Polarizability: 19.67098 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false