N-methyl-4-(methylamino)-3-nitrobenzamide

• ChemBase ID: 260000
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: [N+](=O)(c1cc(C(=O)NC)ccc1NC)[O-]
• Canonical SMILES: CNC(=O)c1ccc(c(c1)[N+](=O)[O-])NC
• InChI: InChI=1S/C9H11N3O3/c1-10-7-4-3-6(9(13)11-2)5-8(7)12(14)15/h3-5,10H,1-2H3,(H,11,13)
• InChIKey: FDPTYFWGUOZYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(methylamino)-3-nitrobenzamide
• IUPAC Traditional name: N-methyl-4-(methylamino)-3-nitrobenzamide
• Synonyms: N-methyl-4-(methylamino)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD12197094
• PubChem SID: 164315910
• PubChem CID: 40234001

CALCULATED PROPERTIES

• Acid pKa: 13.542538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1103243
• LogD (pH = 7.4): 1.1103245
• Log P: 1.1103245
• Molar Refractivity: 57.5516 cm^3
• Polarizability: 19.928917 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%