methyl 2-(4,5-diethoxy-2-nitrophenyl)acetate

• ChemBase ID: 59302
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: c1c(c(cc(c1[N+](=O)[O-])CC(=O)OC)OCC)OCC
• Canonical SMILES: CCOc1cc(CC(=O)OC)c(cc1OCC)[N+](=O)[O-]
• InChI: InChI=1S/C13H17NO6/c1-4-19-11-6-9(7-13(15)18-3)10(14(16)17)8-12(11)20-5-2/h6,8H,4-5,7H2,1-3H3
• InChIKey: FQRZEYZOKRJWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4,5-diethoxy-2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(4,5-diethoxy-2-nitrophenyl)acetate
• Synonyms: Methyl (4,5-diethoxy-2-nitrophenyl)acetate

Database IDs

• MDL Number: MFCD06019300
• PubChem SID: 162064065
• PubChem CID: 4712208

CALCULATED PROPERTIES

• Acid pKa: 19.379986
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0951457
• LogD (pH = 7.4): 2.0951457
• Log P: 2.0951457
• Molar Refractivity: 71.883 cm^3
• Polarizability: 27.304173 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false