N-[4-(2H3)methyl-2-nitro(2H3)phenyl]acetamide

• ChemBase ID: 174037
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1c(c(cc(c1)C)[N+](=O)[O-])NC(=O)C
• 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-(^2H₃)methyl-2-nitro(^2H₃)phenyl]acetamide
• IUPAC Traditional name: N-[4-(^2H₃)methyl-2-nitro(^2H₃)phenyl]acetamide
• Synonyms: N-(4-Methyl-2-nitrophenyl)acetamide-d6; 2'-Nitro-p-acetotoluidide-d6; 3-Nitro-4-(acetylamino)toluene-d6; 4'-Methyl-2'-nitroacetanilide-d6; NSC 9826-d6; 4-Methyl-2-nitro-N-acetylbenzeneamine-d6

Database IDs

• PubChem SID: 164229947
• PubChem CID: 71750486

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.664347
• Log P: 1.6643617
• Molar Refractivity: 53.2869 cm^3
• Polarizability: 18.979795 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.849001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6643616

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M323542

Labelled 5-Methylbenzotriazole intermediate.

REFERENCES

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