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

• ChemBase ID: 289977
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
• Canonical SMILES: CC(=O)Nc1c(ccc(c1C)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O3/c1-6-4-5-9(12(14)15)10(7(6)2)11-8(3)13/h4-5H,1-3H3,(H,11,13)
• InChIKey: CZLTXJVPEMCPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethyl-6-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2,3-dimethyl-6-nitrophenyl)acetamide
• Synonyms: N-(2,3-Dimethyl-6-nitrophenyl)acetamide

Database IDs

• CAS Number: 138330-47-9
• PubChem SID: 180675508
• PubChem CID: 5066538

CALCULATED PROPERTIES

• Acid pKa: 11.218482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1777823
• LogD (pH = 7.4): 2.1777205
• Log P: 2.1777833
• Molar Refractivity: 57.3239 cm^3
• Polarizability: 20.642494 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%