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

• ChemBase ID: 289944
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O=C(NC)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-10-9(12)6-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3,(H,10,12)
• InChIKey: VTINDJIPKUJXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(4-nitrophenyl)acetamide
• IUPAC Traditional name: N-methyl-2-(4-nitrophenyl)acetamide
• Synonyms: N-Methyl-2-(4-nitrophenyl)acetamide

Database IDs

• CAS Number: 98245-61-5
• PubChem SID: 180675475
• PubChem CID: 3389164

CALCULATED PROPERTIES

• Acid pKa: 14.857645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96771175
• LogD (pH = 7.4): 0.96771175
• Log P: 0.96771175
• Molar Refractivity: 50.405 cm^3
• Polarizability: 18.966446 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%