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

• ChemBase ID: 76813
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: [N+](=O)(c1cccn(c1=O)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cn1cccc(c1=O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c10-6(11)4-8-3-1-2-5(7(8)12)9(13)14/h1-3H,4H2,(H,10,11)
• InChIKey: KHEKZKBMUAPJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02752890
• PubChem SID: 162041715
• PubChem CID: 607739

CALCULATED PROPERTIES

• Acid pKa: 3.1245441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8683298
• LogD (pH = 7.4): -3.9782913
• Log P: -0.52049047
• Molar Refractivity: 45.3203 cm^3
• Polarizability: 16.332802 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant