5-bromo-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 180329
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(=O)ccc(cn1C)Br
• Canonical SMILES: Brc1ccc(=O)n(c1)C
• InChI: InChI=1S/C6H6BrNO/c1-8-4-5(7)2-3-6(8)9/h2-4H,1H3
• InChIKey: HHVFVHIUOMMWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-1-methylpyridin-2-one
• Synonyms: 5-Bromo-1-methylpyridin-2(1H)-one

Database IDs

• CAS Number: 81971-39-3
• PubChem SID: 164236239
• PubChem CID: 13024027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9138423
• LogD (pH = 7.4): 0.9138423
• Log P: 0.9138423
• Molar Refractivity: 40.4762 cm^3
• Polarizability: 14.630571 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true