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

• ChemBase ID: 88537
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O(c1c(cc(cc1)NC(=O)C)[N+](=O)[O-])C
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C9H10N2O4/c1-6(12)10-7-3-4-9(15-2)8(5-7)11(13)14/h3-5H,1-2H3,(H,10,12)
• InChIKey: MYIUWCZXTNZSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4-methoxy-3-nitrophenyl)acetamide
• Synonyms: N-(4-Methoxy-3-nitrophenyl)acetamide; 4-(Acetylamino)-2-nitroanisole; 5-Acetamido-2-methoxynitrobenzene; 4'-Methoxy-3'-nitroacetanilde

Database IDs

• CAS Number: 50651-39-3
• PubChem SID: 162075478
• PubChem CID: 95043

CALCULATED PROPERTIES

• Acid pKa: 14.165448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9932691
• LogD (pH = 7.4): 0.993269
• Log P: 0.9932691
• Molar Refractivity: 54.7089 cm^3
• Polarizability: 19.6895 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant