methyl 2,4-dimethyl-6-nitrobenzoate

• ChemBase ID: 798074
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(C(=O)OC)c(cc(cc1[N+](=O)[O-])C)C
• Canonical SMILES: COC(=O)c1c(C)cc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H11NO4/c1-6-4-7(2)9(10(12)15-3)8(5-6)11(13)14/h4-5H,1-3H3
• InChIKey: HWSFSPBEOCPHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethyl-6-nitrobenzoate
• IUPAC Traditional name: methyl 2,4-dimethyl-6-nitrobenzoate
• Synonyms: 2,4-Dimethyl-6-nitro-benzoic acid methyl ester

Database IDs

• CAS Number: 35562-53-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9435496
• LogD (pH = 7.4): 2.9435496
• Log P: 2.9435496
• Molar Refractivity: 54.4862 cm^3
• Polarizability: 20.208628 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%