2-chloro-7-methoxyquinoline-3-carbonitrile

• ChemBase ID: 813084
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C#N)OC
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C#N)Cl
• InChI: InChI=1S/C11H7ClN2O/c1-15-9-3-2-7-4-8(6-13)11(12)14-10(7)5-9/h2-5H,1H3
• InChIKey: UTLRIOWIEJHVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-7-methoxyquinoline-3-carbonitrile
• Synonyms: 2-CHLORO-7-METHOXYQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 128259-63-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6535473
• LogD (pH = 7.4): 2.6535473
• Log P: 2.6535473
• Molar Refractivity: 58.0302 cm^3
• Polarizability: 23.231873 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%