4-bromoquinoline-6-carbonitrile

• ChemBase ID: 52820
• Molecular Formular: C10H5BrN2
• Molecular Mass: 233.0641
• Monoisotopic Mass: 231.96361017
• SMILES: c1(ccc2c(c1)c(ccn2)Br)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(Br)ccn2
• InChI: InChI=1S/C10H5BrN2/c11-9-3-4-13-10-2-1-7(6-12)5-8(9)10/h1-5H
• InChIKey: GFHZKMVPIQRHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoquinoline-6-carbonitrile
• IUPAC Traditional name: 4-bromoquinoline-6-carbonitrile
• Synonyms: 4-Bromoquinoline-6-carbonitrile

Database IDs

• CAS Number: 642477-82-5
• MDL Number: MFCD09261095
• PubChem SID: 162057583
• PubChem CID: 11521496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.754074
• LogD (pH = 7.4): 2.7557282
• Log P: 2.7557492
• Molar Refractivity: 53.3237 cm^3
• Polarizability: 21.467077 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%