5-bromo-6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 44537
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1(c([nH]c(=O)c(c1)C#N)C1CC1)Br
• Canonical SMILES: N#Cc1cc(Br)c([nH]c1=O)C1CC1
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-6(4-11)9(13)12-8(7)5-1-2-5/h3,5H,1-2H2,(H,12,13)
• InChIKey: GAHGJKPNUCANQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-6-cyclopropyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Bromo-6-cyclopropyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD11841020
• PubChem SID: 162049300
• PubChem CID: 36995525

CALCULATED PROPERTIES

• Acid pKa: 6.3445106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0768291
• LogD (pH = 7.4): 0.39668426
• Log P: 1.127867
• Molar Refractivity: 53.6456 cm^3
• Polarizability: 19.282314 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231 °C; 239-231°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%