2-(4-nitrophenoxy)acetamide

• ChemBase ID: 252967
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1ccc(OCC(=O)N)cc1)[O-]
• Canonical SMILES: NC(=O)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c9-8(11)5-14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2,(H2,9,11)
• InChIKey: IYJAUHBAFQALLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)acetamide
• IUPAC Traditional name: 2-(4-nitrophenoxy)acetamide
• Synonyms: 2-(4-nitrophenoxy)acetamide

Database IDs

• CAS Number: 63218-14-4
• MDL Number: MFCD00466100
• PubChem SID: 164308877
• PubChem CID: 670470

CALCULATED PROPERTIES

• Acid pKa: 14.50949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42659944
• LogD (pH = 7.4): 0.42659947
• Log P: 0.42659944
• Molar Refractivity: 46.7485 cm^3
• Polarizability: 17.8794 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%; 98%