2-bromoquinoline-3-carbonitrile

• ChemBase ID: 241743
• Molecular Formular: C10H5BrN2
• Molecular Mass: 233.0641
• Monoisotopic Mass: 231.96361017
• SMILES: c1(c(nc2c(c1)cccc2)Br)C#N
• Canonical SMILES: N#Cc1cc2ccccc2nc1Br
• InChI: InChI=1S/C10H5BrN2/c11-10-8(6-12)5-7-3-1-2-4-9(7)13-10/h1-5H
• InChIKey: QICBDHNUTQDFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoquinoline-3-carbonitrile
• IUPAC Traditional name: 2-bromoquinoline-3-carbonitrile
• Synonyms: 2-bromoquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD20296193
• PubChem SID: 164297653
• PubChem CID: 64324347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9612713
• LogD (pH = 7.4): 2.9612713
• Log P: 2.9612713
• Molar Refractivity: 54.1659 cm^3
• Polarizability: 21.52637 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%