2-(3-nitro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 241820
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1([N+](=O)[O-])cn(ccc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c10-6-1-2-8(4-7(11)12)3-5(6)9(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: ADWAAXYMXLDLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (3-nitro-4-oxopyridin-1-yl)acetic acid
• Synonyms: 2-(3-nitro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD22565935
• PubChem SID: 164297730
• PubChem CID: 21320067

CALCULATED PROPERTIES

• Acid pKa: 3.3263485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2620509
• LogD (pH = 7.4): -3.5246143
• Log P: -0.104228854
• Molar Refractivity: 45.2894 cm^3
• Polarizability: 16.332802 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -2.076

Product Information

• Purity: 95%