N-(4,5-dimethyl-2-nitrophenyl)acetamide

• ChemBase ID: 251201
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1([N+](=O)[O-])c(NC(=O)C)cc(c(c1)C)C
• Canonical SMILES: CC(=O)Nc1cc(C)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O3/c1-6-4-9(11-8(3)13)10(12(14)15)5-7(6)2/h4-5H,1-3H3,(H,11,13)
• InChIKey: DNUIVCQNUPJXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dimethyl-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4,5-dimethyl-2-nitrophenyl)acetamide
• Synonyms: N-(4,5-dimethyl-2-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00024536
• PubChem SID: 164307111
• PubChem CID: 247472

CALCULATED PROPERTIES

• Acid pKa: 11.845854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.177783
• LogD (pH = 7.4): 2.1777685
• Log P: 2.1777833
• Molar Refractivity: 58.3281 cm^3
• Polarizability: 20.64162 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%