3-bromoquinoline-2-carbonitrile

• ChemBase ID: 238802
• Molecular Formular: C10H5BrN2
• Molecular Mass: 233.0641
• Monoisotopic Mass: 231.96361017
• SMILES: n1c(C#N)c(cc2c1cccc2)Br
• Canonical SMILES: N#Cc1nc2ccccc2cc1Br
• InChI: InChI=1S/C10H5BrN2/c11-8-5-7-3-1-2-4-9(7)13-10(8)6-12/h1-5H
• InChIKey: HBLOASAMGUFRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08705682
• PubChem SID: 164294712
• PubChem CID: 616099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1415994
• LogD (pH = 7.4): 3.1415997
• Log P: 3.1415997
• Molar Refractivity: 52.9517 cm^3
• Polarizability: 21.479113 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%