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

• ChemBase ID: 81606
• Molecular Formular: C10H5ClN2O
• Molecular Mass: 204.6125
• Monoisotopic Mass: 204.00904047
• SMILES: [nH]1c(=O)c(c(c2c1cccc2)Cl)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C10H5ClN2O/c11-9-6-3-1-2-4-8(6)13-10(14)7(9)5-12/h1-4H,(H,13,14)
• InChIKey: JWBMUCZTOBYSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-oxo-1,2-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-2-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 4-Chloro-3-cyano-1,2-dihydro-2-oxoquinoline; 4-Chloro-1,2-dihydro-2-oxoquinoline-3-carbonitrile

Database IDs

• CAS Number: 680210-85-9
• MDL Number: MFCD01570117
• PubChem SID: 162068725
• PubChem CID: 2777510

CALCULATED PROPERTIES

• Acid pKa: 12.066956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.563064
• LogD (pH = 7.4): 1.5630552
• Log P: 1.5630641
• Molar Refractivity: 55.049 cm^3
• Polarizability: 19.695555 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon