6-bromo-4-oxo-1,4-dihydroquinoline-8-carbonitrile

• ChemBase ID: 43596
• Molecular Formular: C10H5BrN2O
• Molecular Mass: 249.0635
• Monoisotopic Mass: 247.95852479
• SMILES: c1(cc(c2c(c1)c(=O)cc[nH]2)C#N)Br
• Canonical SMILES: N#Cc1cc(Br)cc2c1[nH]ccc2=O
• InChI: InChI=1S/C10H5BrN2O/c11-7-3-6(5-12)10-8(4-7)9(14)1-2-13-10/h1-4H,(H,13,14)
• InChIKey: DHQQIOAJMOMPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-1,4-dihydroquinoline-8-carbonitrile
• IUPAC Traditional name: 6-bromo-4-oxo-1H-quinoline-8-carbonitrile
• Synonyms: 6-Bromo-4-oxo-1,4-dihydro-8-quinolinecarbonitrile; 6-Bromo-1,4-dihydro-4-oxoquinoline-8-carbonitrile

Database IDs

• MDL Number: MFCD12025922
• PubChem SID: 162048359
• PubChem CID: 45588269

CALCULATED PROPERTIES

• Acid pKa: 10.165796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.57477
• LogD (pH = 7.4): 2.574072
• Log P: 2.5747788
• Molar Refractivity: 58.3631 cm^3
• Polarizability: 20.760601 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

Safety Information

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

Product Information

• Purity: >95%