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

• ChemBase ID: 806416
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: [nH]1c(=O)c(c(cc1C)N(C)C)[N+](=O)[O-]
• Canonical SMILES: CN(c1cc(C)[nH]c(=O)c1[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O3/c1-5-4-6(10(2)3)7(11(13)14)8(12)9-5/h4H,1-3H3,(H,9,12)
• InChIKey: YVKBAWVSAHXRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-30-0

CALCULATED PROPERTIES

• Acid pKa: 8.610561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23164144
• LogD (pH = 7.4): -0.25425673
• Log P: -0.23134328
• Molar Refractivity: 52.773 cm^3
• Polarizability: 18.601849 Å^3
• Polar Surface Area: 75.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%