N-(3-methoxy-4-nitrophenyl)acetamide

• ChemBase ID: 291936
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: COc1c(ccc(NC(=O)C)c1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C9H10N2O4/c1-6(12)10-7-3-4-8(11(13)14)9(5-7)15-2/h3-5H,1-2H3,(H,10,12)
• InChIKey: ROIFYZDOQOPGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxy-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(3-methoxy-4-nitrophenyl)acetamide
• Synonyms: N-(3-Methoxy-4-nitrophenyl)acetamide

Database IDs

• CAS Number: 20628-19-7
• MDL Number: MFCD18207026
• PubChem SID: 180677467
• PubChem CID: 13734467

CALCULATED PROPERTIES

• Acid pKa: 12.943079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9932691
• LogD (pH = 7.4): 0.99326795
• Log P: 0.9932691
• Molar Refractivity: 53.7047 cm^3
• Polarizability: 19.68984 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%