5-bromo-4-methyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 293578
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: O=c1c([N+](=O)[O-])c(C)c(Br)c[nH]1
• Canonical SMILES: [O-][N+](=O)c1c(=O)[nH]cc(c1C)Br
• InChI: InChI=1S/C6H5BrN2O3/c1-3-4(7)2-8-6(10)5(3)9(11)12/h2H,1H3,(H,8,10)
• InChIKey: QXPNHVCGSASGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-4-methyl-3-nitro-1H-pyridin-2-one
• Synonyms: 5-Bromo-4-methyl-3-nitropyridin-2(1H)-one

Database IDs

• CAS Number: 228410-90-0
• MDL Number: MFCD06659520
• PubChem SID: 180679109
• PubChem CID: 21706517

CALCULATED PROPERTIES

• Acid pKa: 7.570336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70055884
• LogD (pH = 7.4): 0.5118878
• Log P: 0.7038158
• Molar Refractivity: 45.151 cm^3
• Polarizability: 16.813246 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%