N-(2-methoxyphenyl)-2,4-dinitroaniline

• ChemBase ID: 112644
• Molecular Formular: C13H11N3O5
• Molecular Mass: 289.24354
• Monoisotopic Mass: 289.06987047
• SMILES: COc1ccccc1Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COc1ccccc1Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O5/c1-21-13-5-3-2-4-11(13)14-10-7-6-9(15(17)18)8-12(10)16(19)20/h2-8,14H,1H3
• InChIKey: MSTPRMHOPCALQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-2,4-dinitroaniline
• IUPAC Traditional name: N-(2-methoxyphenyl)-2,4-dinitroaniline
• Synonyms: 2-METHOXY-2',4'-DINITRODIPHENYLAMINE

Database IDs

• PubChem SID: 162106859
• PubChem CID: 625801

CALCULATED PROPERTIES

• Acid pKa: 13.527833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4354687
• LogD (pH = 7.4): 4.435468
• Log P: 4.4354687
• Molar Refractivity: 75.6568 cm^3
• Polarizability: 27.399525 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225120

MP Biomedicals Rare Chemical collection