ethyl 2-(4,6-dimethyl-3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate

• ChemBase ID: 76818
• Molecular Formular: C11H14N2O5
• Molecular Mass: 254.23926
• Monoisotopic Mass: 254.09027156
• SMILES: n1(c(=O)c(c(cc1C)C)[N+](=O)[O-])CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(C)cc(c(c1=O)[N+](=O)[O-])C
• InChI: InChI=1S/C11H14N2O5/c1-4-18-9(14)6-12-8(3)5-7(2)10(11(12)15)13(16)17/h5H,4,6H2,1-3H3
• InChIKey: MMPSNZAYTBIPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4,6-dimethyl-3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4,6-dimethyl-3-nitro-2-oxopyridin-1-yl)acetate
• Synonyms: Ethyl (4,6-dimethyl-3-nitro-2-oxopyridin-1(2H)-yl)acetate

Database IDs

• MDL Number: MFCD01572899
• PubChem SID: 162041720
• PubChem CID: 685573

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4276455
• LogD (pH = 7.4): 0.4276455
• Log P: 0.4276455
• Molar Refractivity: 64.9391 cm^3
• Polarizability: 23.799154 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant