6-chloro-4-oxo-1,4-dihydroquinoline-3-carbonitrile

• ChemBase ID: 258828
• Molecular Formular: C10H5ClN2O
• Molecular Mass: 204.6125
• Monoisotopic Mass: 204.00904047
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)Cl)C#N
• Canonical SMILES: N#Cc1c[nH]c2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C10H5ClN2O/c11-7-1-2-9-8(3-7)10(14)6(4-12)5-13-9/h1-3,5H,(H,13,14)
• InChIKey: GEJOOHABEZBOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-oxo-1,4-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-chloro-4-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 6-chloro-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09743955
• PubChem SID: 164314738
• PubChem CID: 24706863

CALCULATED PROPERTIES

• Acid pKa: 7.026304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.353739
• LogD (pH = 7.4): 1.8873067
• Log P: 2.3658333
• Molar Refractivity: 54.8771 cm^3
• Polarizability: 19.650543 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 381 - 383°C
• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%