N-(2-formyl-4-nitrophenyl)acetamide

• ChemBase ID: 803914
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: CC(=O)Nc1c(cc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(ccc1NC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c1-6(13)10-9-3-2-8(11(14)15)4-7(9)5-12/h2-5H,1H3,(H,10,13)
• InChIKey: SOELKVRFENIYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-formyl-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-formyl-4-nitrophenyl)acetamide
• Synonyms: N-(2-FORMYL-4-NITROPHENYL)ACETAMIDE

Database IDs

• CAS Number: 91538-60-2

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5134426
• LogD (pH = 7.4): 1.5134364
• Log P: 1.5134428
• Molar Refractivity: 53.8255 cm^3
• Polarizability: 19.081911 Å^3
• Polar Surface Area: 89.31 Å^2
• Acid pKa: 12.215117

PROPERTIES

Product Information

• Purity: 98%