5-bromo-1-methyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 803994
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: n1(c(=O)c(cc(c1)Br)[N+](=O)[O-])C
• Canonical SMILES: Brc1cn(C)c(=O)c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BrN2O3/c1-8-3-4(7)2-5(6(8)10)9(11)12/h2-3H,1H3
• InChIKey: VFWZQRFZMKHGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-1-methyl-3-nitropyridin-2-one
• Synonyms: 5-BROMO-1-METHYL-3-NITROPYRIDIN-2(1H)-ONE

Database IDs

• CAS Number: 910543-72-5; 153888-45-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6841306
• LogD (pH = 7.4): 0.6841306
• Log P: 0.6841306
• Molar Refractivity: 45.7657 cm^3
• Polarizability: 16.813126 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%