N-(2-methyl-6-nitrophenyl)acetamide

• ChemBase ID: 796588
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: CC(=O)Nc1c(cccc1[N+](=O)[O-])C
• Canonical SMILES: CC(=O)Nc1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-6-4-3-5-8(11(13)14)9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)
• InChIKey: VWGWKZKGMNQBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-6-nitrophenyl)acetamide
• IUPAC Traditional name: 2-methyl-6-nitroacetanilide
• Synonyms: N-(2-Methyl-6-nitrophenyl)acetaMide

Database IDs

• CAS Number: 59907-22-1

CALCULATED PROPERTIES

• Acid pKa: 11.222091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.664361
• LogD (pH = 7.4): 1.6642996
• Log P: 1.6643617
• Molar Refractivity: 52.2827 cm^3
• Polarizability: 18.887756 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%