2-chloro-6-ethoxyquinoline-3-carbonitrile

• ChemBase ID: 804587
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: c1cc2c(cc1OCC)cc(c(n2)Cl)C#N
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)Cl)C#N
• InChI: InChI=1S/C12H9ClN2O/c1-2-16-10-3-4-11-8(6-10)5-9(7-14)12(13)15-11/h3-6H,2H2,1H3
• InChIKey: DLSJCLCHOALFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-ethoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-ethoxyquinoline-3-carbonitrile
• Synonyms: 2-CHLORO-6-ETHOXYQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 937672-26-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0103552
• LogD (pH = 7.4): 3.0103552
• Log P: 3.0103552
• Molar Refractivity: 62.7788 cm^3
• Polarizability: 25.072315 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%