6-methyl-4-(methylamino)-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 806415
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: [nH]1c(=O)c(c(cc1C)NC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NC)cc([nH]c1=O)C
• InChI: InChI=1S/C7H9N3O3/c1-4-3-5(8-2)6(10(12)13)7(11)9-4/h3H,1-2H3,(H2,8,9,11)
• InChIKey: SBQILPYRKNOFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(methylamino)-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-(methylamino)-3-nitro-1H-pyridin-2-one
• Synonyms: 6-METHYL-4-(METHYLAMINO)-3-NITROPYRIDIN-2(1H)-ONE

Database IDs

• CAS Number: 1196152-98-3

CALCULATED PROPERTIES

• Acid pKa: 8.612291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6146882
• LogD (pH = 7.4): -0.63721657
• Log P: -0.6143912
• Molar Refractivity: 47.4783 cm^3
• Polarizability: 16.783537 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%