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

• ChemBase ID: 71594
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: [N+](=O)(c1c(NC(=O)C)ccc(c1)C)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)
• InChIKey: LQZGUJSFLJIJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-2-nitrophenyl)acetamide
• IUPAC Traditional name: 2-nitro-4-methylacetanilide
• Synonyms: N-(4-Methyl-2-nitrophenyl)acetamide; N-(4-Methyl-2-nitrophenyl)acetamide; 2'-Nitro-p-acetotoluidide; 3-Nitro-4-(acetylamino)toluene; 4'-Methyl-2'-nitroacetanilide; NSC 9826; 4-Methyl-2-nitro-N-acetylbenzeneamine

Database IDs

• CAS Number: 612-45-3
• MDL Number: MFCD00024538
• PubChem SID: 162037087
• PubChem CID: 69162

CALCULATED PROPERTIES

• Acid pKa: 11.849001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6643616
• LogD (pH = 7.4): 1.664347
• Log P: 1.6643617
• Molar Refractivity: 53.2869 cm^3
• Polarizability: 18.886858 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

DETAILS

Toronto Research Chemicals - M323540

5-Methylbenzotriazole intermediate.

REFERENCES

• Nakagawa, Y., et al.: Environ. Toxicol. Chem., 11, 901 (1992)
• Porcal, W., et al.: Bioorg. Med. Chem., 15, 2768 (1992)