2-(5-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 264899
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1([N+](=O)[O-])cn(c(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c10-6-2-1-5(9(13)14)3-8(6)4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: RGEADBRPQRBFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (5-nitro-2-oxopyridin-1-yl)acetic acid
• Synonyms: 2-(5-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09811134
• PubChem SID: 164320809
• PubChem CID: 21493825

CALCULATED PROPERTIES

• Acid pKa: 3.124542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.020521
• LogD (pH = 7.4): -4.130481
• Log P: -0.6726797
• Molar Refractivity: 45.2452 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: 225 - 227°C
• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%