methyl 3,4,5-triethoxy-2-nitrobenzoate

• ChemBase ID: 38184
• Molecular Formular: C14H19NO7
• Molecular Mass: 313.30316
• Monoisotopic Mass: 313.11615195
• SMILES: c1c(c(c(c(c1C(=O)OC)[N+](=O)[O-])OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(C(=O)OC)c(c(c1OCC)OCC)[N+](=O)[O-]
• InChI: InChI=1S/C14H19NO7/c1-5-20-10-8-9(14(16)19-4)11(15(17)18)13(22-7-3)12(10)21-6-2/h8H,5-7H2,1-4H3
• InChIKey: JTOUBRGMBGEYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-triethoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 3,4,5-triethoxy-2-nitrobenzoate
• Synonyms: Methyl 3,4,5-triethoxy-2-nitrobenzoate

Database IDs

• MDL Number: MFCD12028476
• PubChem SID: 161001491
• PubChem CID: 25220867

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.514117
• LogD (pH = 7.4): 2.514117
• Log P: 2.514117
• Molar Refractivity: 79.0434 cm^3
• Polarizability: 29.844254 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false