N-methyl-2,4-dinitroaniline

• ChemBase ID: 173579
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])ccc1NC
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3
• InChIKey: IQEJEZOCXWJNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,4-dinitroaniline
• IUPAC Traditional name: N-methyl-2,4-dinitroaniline
• Synonyms: N-Methyl-2,4-dinitro-benzenamine; N-Methyl-2,4-dinitro-aniline; (2,4-Dinitrophenyl)methylamine; 1-(Methylamino)-2,4-dinitrobenzene; 2,4-Dinitro-N-methylaniline; NSC 36958; N-Methyl-2,4-dinitroaniline

Database IDs

• CAS Number: 2044-88-4
• PubChem SID: 164229489
• PubChem CID: 74891

CALCULATED PROPERTIES

• Acid pKa: 14.251363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9759923
• LogD (pH = 7.4): 1.9759923
• Log P: 1.9759923
• Molar Refractivity: 50.9012 cm^3
• Polarizability: 17.215117 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Powder
• Melting Point: 171-172°C