4-methyl-2,6-dinitroaniline

• ChemBase ID: 59358
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1c(c(c(cc1C)[N+](=O)[O-])N)[N+](=O)[O-]
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3
• InChIKey: MOOOPNRPJGZXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,6-dinitroaniline
• IUPAC Traditional name: 2,6-dinitro-4-methylaniline
• Synonyms: (4-Methyl-2,6-dinitrophenyl)amine

Database IDs

• MDL Number: MFCD00007156
• PubChem SID: 162064121
• PubChem CID: 22892

CALCULATED PROPERTIES

• Acid pKa: 11.721117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8377094
• LogD (pH = 7.4): 2.83769
• Log P: 2.8377097
• Molar Refractivity: 50.449 cm^3
• Polarizability: 17.148354 Å^3
• Polar Surface Area: 117.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false