6-bromo-2-oxo-1,2-dihydroquinoline-3-carbonitrile

• ChemBase ID: 43625
• Molecular Formular: C10H5BrN2O
• Molecular Mass: 249.0635
• Monoisotopic Mass: 247.95852479
• SMILES: c1(ccc2c(c1)cc(c(=O)[nH]2)C#N)Br
• Canonical SMILES: Brc1cc2cc(C#N)c(=O)[nH]c2cc1
• InChI: InChI=1S/C10H5BrN2O/c11-8-1-2-9-6(4-8)3-7(5-12)10(14)13-9/h1-4H,(H,13,14)
• InChIKey: SYGLDUUIMYLBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-oxo-1,2-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-2-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 6-Bromo-2-oxo-1,2-dihydro-3-quinolinecarbonitrile; 6-Bromo-1,2-dihydro-2-oxoquinoline-3-carbonitrile

Database IDs

• CAS Number: 99465-03-9
• MDL Number: MFCD09724162
• PubChem SID: 162048388
• PubChem CID: 14221027

CALCULATED PROPERTIES

• Acid pKa: 12.511864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1777534
• LogD (pH = 7.4): 2.1777503
• Log P: 2.1777537
• Molar Refractivity: 57.9556 cm^3
• Polarizability: 20.697702 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C; 308-311°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%