5-bromo-2-chloro-6-methoxyquinoline-3-carbonitrile

• ChemBase ID: 805242
• Molecular Formular: C11H6BrClN2O
• Molecular Mass: 297.53514
• Monoisotopic Mass: 295.9352025
• SMILES: c1cc2c(c(c1OC)Br)cc(c(n2)Cl)C#N
• Canonical SMILES: COc1ccc2c(c1Br)cc(c(n2)Cl)C#N
• InChI: InChI=1S/C11H6BrClN2O/c1-16-9-3-2-8-7(10(9)12)4-6(5-14)11(13)15-8/h2-4H,1H3
• InChIKey: BEBXRVDHZDWBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-6-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloro-6-methoxyquinoline-3-carbonitrile
• Synonyms: 5-BROMO-2-CHLORO-6-METHOXYQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 948294-04-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4222999
• LogD (pH = 7.4): 3.4222999
• Log P: 3.4222999
• Molar Refractivity: 65.653 cm^3
• Polarizability: 26.041176 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%