N-[2-(4-nitrophenyl)ethyl]acetamide

• ChemBase ID: 293734
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CC(=O)NCCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O3/c1-8(13)11-7-6-9-2-4-10(5-3-9)12(14)15/h2-5H,6-7H2,1H3,(H,11,13)
• InChIKey: DIRUSBMKFDPKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-nitrophenyl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(4-nitrophenyl)ethyl]acetamide
• Synonyms: N-(4-Nitrophenethyl)acetamide

Database IDs

• CAS Number: 6270-07-1
• PubChem SID: 180679265
• PubChem CID: 80450

CALCULATED PROPERTIES

• Acid pKa: 15.001775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1465062
• LogD (pH = 7.4): 1.1465062
• Log P: 1.1465062
• Molar Refractivity: 55.0507 cm^3
• Polarizability: 20.79651 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%