1-[(3-nitrophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 117224
• Molecular Formular: C13H10N2O5
• Molecular Mass: 274.2289
• Monoisotopic Mass: 274.05897143
• SMILES: c1(c(=O)n(Cc2cc([N+](=O)[O-])ccc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O5/c16-12-11(13(17)18)5-2-6-14(12)8-9-3-1-4-10(7-9)15(19)20/h1-7H,8H2,(H,17,18)
• InChIKey: XAZGBADMKOHGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-nitrophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3-Nitrobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09240612
• PubChem SID: 162102711
• PubChem CID: 16835889

CALCULATED PROPERTIES

• Acid pKa: 3.215099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77085936
• LogD (pH = 7.4): -1.9505104
• Log P: 1.4922384
• Molar Refractivity: 70.9536 cm^3
• Polarizability: 25.697018 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.872

Product Information

• Purity: 95+%