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

• ChemBase ID: 64955
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: n1(cccc(c1=O)[N+](=O)[O-])CC(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cccn(c1=O)CC(=O)OC
• InChI: InChI=1S/C8H8N2O5/c1-15-7(11)5-9-4-2-3-6(8(9)12)10(13)14/h2-4H,5H2,1H3
• InChIKey: ZMKHLIVBMSVMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-nitro-2-oxopyridin-1-yl)acetate
• Synonyms: Methyl 2-(3-nitro-2-oxopyridin-1(2H)-yl)acetate

Database IDs

• CAS Number: 183666-09-3
• MDL Number: MFCD11846205
• PubChem SID: 162030694
• PubChem CID: 46839992

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36529642
• LogD (pH = 7.4): -0.36529642
• Log P: -0.36529642
• Molar Refractivity: 49.0852 cm^3
• Polarizability: 18.360033 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%