6-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile

• ChemBase ID: 266445
• Molecular Formular: C10H5BrN2O
• Molecular Mass: 249.0635
• Monoisotopic Mass: 247.95852479
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)Br)C#N
• Canonical SMILES: N#Cc1c[nH]c2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C10H5BrN2O/c11-7-1-2-9-8(3-7)10(14)6(4-12)5-13-9/h1-3,5H,(H,13,14)
• InChIKey: HEKLYXFAPJNHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-4-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 6-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09743953
• PubChem SID: 164322355
• PubChem CID: 23438036

CALCULATED PROPERTIES

• Acid pKa: 7.073367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.519672
• LogD (pH = 7.4): 2.0798223
• Log P: 2.5305412
• Molar Refractivity: 57.6951 cm^3
• Polarizability: 20.62521 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 359 - 361°C
• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%