7-bromo-2-chloroquinoline-3-carbonitrile

• ChemBase ID: 806622
• Molecular Formular: C10H4BrClN2
• Molecular Mass: 267.50916
• Monoisotopic Mass: 265.92463782
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C#N)Br
• Canonical SMILES: N#Cc1cc2ccc(cc2nc1Cl)Br
• InChI: InChI=1S/C10H4BrClN2/c11-8-2-1-6-3-7(5-13)10(12)14-9(6)4-8/h1-4H
• InChIKey: ULYBPRZCSBMLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-chloroquinoline-3-carbonitrile
• IUPAC Traditional name: 7-bromo-2-chloroquinoline-3-carbonitrile
• Synonyms: 7-BROMO-2-CHLOROQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 892874-32-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.579971
• LogD (pH = 7.4): 3.579971
• Log P: 3.579971
• Molar Refractivity: 59.1898 cm^3
• Polarizability: 23.476719 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%