2,4-dimethoxy-3-methyl-5-nitroaniline

• ChemBase ID: 25261
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1([N+](=O)[O-])c(c(c(c(c1)N)OC)C)OC
• Canonical SMILES: COc1c(cc(c(c1C)OC)N)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O4/c1-5-8(14-2)6(10)4-7(11(12)13)9(5)15-3/h4H,10H2,1-3H3
• InChIKey: LXVCBARZMZHCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-3-methyl-5-nitroaniline
• IUPAC Traditional name: 2,4-dimethoxy-3-methyl-5-nitroaniline
• Synonyms: 2,4-Dimethoxy-3-methyl-5-nitroaniline

Database IDs

• MDL Number: MFCD05858391
• PubChem SID: 160988568
• PubChem CID: 974774

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2785839
• LogD (pH = 7.4): 1.2823349
• Log P: 1.282383
• Molar Refractivity: 56.0507 cm^3
• Polarizability: 20.225306 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false