N-(3,4-dimethoxyphenyl)-3-nitrobenzamide

• ChemBase ID: 301457
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: COc1ccc(cc1OC)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O5/c1-21-13-7-6-11(9-14(13)22-2)16-15(18)10-4-3-5-12(8-10)17(19)20/h3-9H,1-2H3,(H,16,18)
• InChIKey: HOJSRIZTXFOCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
• Synonyms: N-(3,4-Dimethoxyphenyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00702366

CALCULATED PROPERTIES

• Acid pKa: 12.14559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6897721
• LogD (pH = 7.4): 2.689765
• Log P: 2.6897724
• Molar Refractivity: 81.8426 cm^3
• Polarizability: 29.886105 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• 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%