N-benzyl-2-chloro-N-ethyl-4-nitrobenzamide

• ChemBase ID: 300899
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: CCN(Cc1ccccc1)C(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)c1ccc(cc1Cl)[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C16H15ClN2O3/c1-2-18(11-12-6-4-3-5-7-12)16(20)14-9-8-13(19(21)22)10-15(14)17/h3-10H,2,11H2,1H3
• InChIKey: XXEMVWJWUFWUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-ethyl-4-nitrobenzamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-ethyl-4-nitrobenzamide
• Synonyms: N-Benzyl-2-chloro-N-ethyl-4-nitrobenzamide

Database IDs

• MDL Number: MFCD01212352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8965483
• LogD (pH = 7.4): 3.8965483
• Log P: 3.8965483
• Molar Refractivity: 86.4205 cm^3
• Polarizability: 32.053802 Å^3
• Polar Surface Area: 66.13 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%