N-(2,4-dimethoxyphenyl)-3,5-dinitrobenzamide

• ChemBase ID: 300434
• Molecular Formular: C15H13N3O7
• Molecular Mass: 347.27962
• Monoisotopic Mass: 347.07534977
• SMILES: COc1ccc(c(c1)OC)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O7/c1-24-12-3-4-13(14(8-12)25-2)16-15(19)9-5-10(17(20)21)7-11(6-9)18(22)23/h3-8H,1-2H3,(H,16,19)
• InChIKey: BDKGLOQAQKWHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3,5-dinitrobenzamide
• Synonyms: N-(2,4-Dimethoxyphenyl)-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00750869

CALCULATED PROPERTIES

• Acid pKa: 10.944923
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.629755
• LogD (pH = 7.4): 2.629639
• Log P: 2.6297565
• Molar Refractivity: 89.1673 cm^3
• Polarizability: 31.885725 Å^3
• Polar Surface Area: 139.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%