N-(2,6-dimethyl-3-nitrophenyl)acetamide

• ChemBase ID: 159383
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1cc(c(c(c1C)NC(=O)C)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1c(C)ccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O3/c1-6-4-5-9(12(14)15)7(2)10(6)11-8(3)13/h4-5H,1-3H3,(H,11,13)
• InChIKey: UNIUJJXVDIYVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethyl-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2,6-dimethyl-3-nitrophenyl)acetamide
• Synonyms: 3'-Nitro-2',6'-acetoxylidide; N-(2,6-Dimethyl-3-nitrophenyl)acetamide; N-Acetyl-2,6-dimethyl-3-nitroaniline; NSC 11344; N-Acetyl-3-nitro-2,6-dimethylaniline

Database IDs

• CAS Number: 5416-12-6
• PubChem SID: 162253518
• PubChem CID: 223591

CALCULATED PROPERTIES

• Acid pKa: 13.968942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1777833
• LogD (pH = 7.4): 2.177783
• Log P: 2.1777833
• Molar Refractivity: 58.3281 cm^3
• Polarizability: 20.642473 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A187260

Useful compound in the synthesis of furopyridinylaminoindazoles and imidazoles as Raf kinase inhibitors and in the synthesis of peptides, as hepatitis C virus inhibitors.