3-bromo-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 309435
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: [nH]1c(=O)c(cc(c1C)C)Br
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)Br
• InChI: InChI=1S/C7H8BrNO/c1-4-3-6(8)7(10)9-5(4)2/h3H,1-2H3,(H,9,10)
• InChIKey: STAHIKKWPLWAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-bromo-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-bromo-5,6-dimethyl-2(1H)-pyridinone

Database IDs

• CAS Number: 1227465-70-4
• MDL Number: MFCD16556144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2877859
• LogD (pH = 7.4): 1.2875048
• Log P: 1.2877895
• Molar Refractivity: 45.7557 cm^3
• Polarizability: 16.43043 Å^3
• Polar Surface Area: 29.1 Å^2