methyl 2-methoxy-3,5-dinitrobenzoate

• ChemBase ID: 263172
• Molecular Formular: C9H8N2O7
• Molecular Mass: 256.16902
• Monoisotopic Mass: 256.03315061
• SMILES: c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(cc(c1OC)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O7/c1-17-8-6(9(12)18-2)3-5(10(13)14)4-7(8)11(15)16/h3-4H,1-2H3
• InChIKey: QZEUGIVGZSEOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2-methoxy-3,5-dinitrobenzoate
• Synonyms: methyl 2-methoxy-3,5-dinitrobenzoate

Database IDs

• MDL Number: MFCD00435120
• PubChem SID: 164319082
• PubChem CID: 13635208

CALCULATED PROPERTIES

• Acid pKa: 17.116266
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6990199
• LogD (pH = 7.4): 1.6990199
• Log P: 1.6990199
• Molar Refractivity: 59.1959 cm^3
• Polarizability: 21.343071 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%