6-bromoquinoline-2-carbonitrile

• ChemBase ID: 800920
• Molecular Formular: C10H5BrN2
• Molecular Mass: 233.0641
• Monoisotopic Mass: 231.96361017
• SMILES: c1cc2c(cc1Br)ccc(n2)C#N
• Canonical SMILES: N#Cc1ccc2c(n1)ccc(c2)Br
• InChI: InChI=1S/C10H5BrN2/c11-8-2-4-10-7(5-8)1-3-9(6-12)13-10/h1-5H
• InChIKey: BXWLFCFYDFRSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-2-carbonitrile
• IUPAC Traditional name: 6-bromoquinoline-2-carbonitrile
• Synonyms: 6-Bromo-quinoline-2-carbonitrile

Database IDs

• CAS Number: 65185-41-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1415992
• LogD (pH = 7.4): 3.1415997
• Log P: 3.1415997
• Molar Refractivity: 52.9517 cm^3
• Polarizability: 21.470001 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%