2-(4-formylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide

• ChemBase ID: 17596
• Molecular Formular: C16H14N2O5
• Molecular Mass: 314.29276
• Monoisotopic Mass: 314.09027156
• SMILES: c1(cc(ccc1C)[N+](=O)[O-])NC(=O)COc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C16H14N2O5/c1-11-2-5-13(18(21)22)8-15(11)17-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,17,20)
• InChIKey: HBGWJCMBUZZPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
• IUPAC Traditional name: 2-(4-formylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
• Synonyms: 2-(4-Formyl-phenoxy)-N-(2-methyl-5-nitro-phenyl)-acetamide

Database IDs

• MDL Number: MFCD01171128
• PubChem SID: 160980903
• PubChem CID: 786382

CALCULATED PROPERTIES

• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.334926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8937676
• LogD (pH = 7.4): 2.8937628
• Log P: 2.8937676
• Molar Refractivity: 85.833 cm^3
• Polarizability: 31.052055 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false