4-amino-6-methyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 806414
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: [nH]1c(=O)c(c(cc1C)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cc([nH]c1=O)C
• InChI: InChI=1S/C6H7N3O3/c1-3-2-4(7)5(9(11)12)6(10)8-3/h2H,1H3,(H3,7,8,10)
• InChIKey: NRLNBVJDIGFTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63897-15-4

CALCULATED PROPERTIES

• Acid pKa: 8.61402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0472674
• LogD (pH = 7.4): -1.0697092
• Log P: -1.0469716
• Molar Refractivity: 42.7037 cm^3
• Polarizability: 14.97045 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%