ethyl 2-(3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate

• ChemBase ID: 804026
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: O(C(=O)Cn1c(=O)c(ccc1)[N+](=O)[O-])CC
• Canonical SMILES: CCOC(=O)Cn1cccc(c1=O)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O5/c1-2-16-8(12)6-10-5-3-4-7(9(10)13)11(14)15/h3-5H,2,6H2,1H3
• InChIKey: YUAVHQCGIUMCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-nitro-2-oxopyridin-1-yl)acetate
• Synonyms: ETHYL (3-NITRO-2-OXO-1,2-DIHYDROPYRIDYL)ACETATE

Database IDs

• CAS Number: 147283-76-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.008488465
• LogD (pH = 7.4): -0.008488465
• Log P: -0.008488465
• Molar Refractivity: 53.8338 cm^3
• Polarizability: 20.168463 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%