N-[(2,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)acetamide

• ChemBase ID: 33228
• Molecular Formular: C15H12Cl2N2O3
• Molecular Mass: 339.17338
• Monoisotopic Mass: 338.02249761
• SMILES: c1(cc(c(cc1)CN(c1cc(ccc1)[N+](=O)[O-])C(=O)C)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN(c1cccc(c1)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C15H12Cl2N2O3/c1-10(20)18(9-11-5-6-12(16)7-15(11)17)13-3-2-4-14(8-13)19(21)22/h2-8H,9H2,1H3
• InChIKey: KZNKWZJZUDWQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)acetamide
• Synonyms: N-(2,4-Dichlorobenzyl)-N-(3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD12026778
• PubChem SID: 160996535
• PubChem CID: 25219123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.947569
• LogD (pH = 7.4): 3.947569
• Log P: 3.947569
• Molar Refractivity: 85.5838 cm^3
• Polarizability: 32.321686 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false