N-ethyl-N-(2-methylphenyl)-3,5-dinitrobenzamide

• ChemBase ID: 300292
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: CCN(c1ccccc1C)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCN(c1ccccc1C)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C16H15N3O5/c1-3-17(15-7-5-4-6-11(15)2)16(20)12-8-13(18(21)22)10-14(9-12)19(23)24/h4-10H,3H2,1-2H3
• InChIKey: VAFBRJLDUMHEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(2-methylphenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-ethyl-N-(2-methylphenyl)-3,5-dinitrobenzamide
• Synonyms: N-Ethyl-3,5-dinitro-N-(o-tolyl)benzamide; N-Ethyl-3,5-dinitro-N-(2-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD01212119

CALCULATED PROPERTIES

• Acid pKa: 18.51704
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6793945
• LogD (pH = 7.4): 3.6793945
• Log P: 3.6793945
• Molar Refractivity: 89.1466 cm^3
• Polarizability: 32.176212 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%