8-bromo-2-chloro-7-methoxyquinoline-3-carbonitrile

• ChemBase ID: 805329
• Molecular Formular: C11H6BrClN2O
• Molecular Mass: 297.53514
• Monoisotopic Mass: 295.9352025
• SMILES: c1(c(c2c(cc1)cc(c(n2)Cl)C#N)Br)OC
• Canonical SMILES: COc1ccc2c(c1Br)nc(c(c2)C#N)Cl
• InChI: InChI=1S/C11H6BrClN2O/c1-16-8-3-2-6-4-7(5-14)11(13)15-10(6)9(8)12/h2-4H,1H3
• InChIKey: PPTAKNSRMBAQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-chloro-7-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 8-bromo-2-chloro-7-methoxyquinoline-3-carbonitrile
• Synonyms: 8-BROMO-2-CHLORO-7-METHOXYQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 948291-24-5

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: 26.046507 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%