5-bromo-2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 44155
• Molecular Formular: C11H6BrN3O
• Molecular Mass: 276.08884
• Monoisotopic Mass: 274.96942383
• SMILES: c1cccnc1c1[nH]c(=O)c(cc1Br)C#N
• Canonical SMILES: N#Cc1cc(Br)c([nH]c1=O)c1ccccn1
• InChI: InChI=1S/C11H6BrN3O/c12-8-5-7(6-13)11(16)15-10(8)9-3-1-2-4-14-9/h1-5H,(H,15,16)
• InChIKey: HNKLDJWXEIJIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-oxo-6-(pyridin-2-yl)-1H-pyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-oxo-6-(2-pyridinyl)-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD11553040
• PubChem SID: 162048918
• PubChem CID: 30772153

CALCULATED PROPERTIES

• Acid pKa: 5.5076303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69711024
• LogD (pH = 7.4): 0.064035565
• Log P: 0.83225656
• Molar Refractivity: 63.7873 cm^3
• Polarizability: 23.191097 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%