N-methyl-2-nitroacetamide

• ChemBase ID: 174034
• Molecular Formular: C3H6N2O3
• Molecular Mass: 118.09134
• Monoisotopic Mass: 118.03784206
• SMILES: N(C(=O)C[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)CC(=O)NC
• InChI: InChI=1S/C3H6N2O3/c1-4-3(6)2-5(7)8/h2H2,1H3,(H,4,6)
• InChIKey: RXGDLJRIJKYANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-nitroacetamide
• IUPAC Traditional name: N-methyl-2-nitroacetamide
• Synonyms: N-Methyl-2-nitroacetamide; N-Methylnitroacetamide

Database IDs

• CAS Number: 72078-82-1
• PubChem SID: 164229944
• PubChem CID: 12512111

CALCULATED PROPERTIES

• Acid pKa: 7.505476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0900103
• LogD (pH = 7.4): -1.3367698
• Log P: -1.0857486
• Molar Refractivity: 25.3911 cm^3
• Polarizability: 9.596285 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323440

N-Methylnitroacetamide is a degradation product of Ranitidine (R120000).

REFERENCES

• Sharma, N. et al.: Sci. Pharmac., 79, 309 (2011)
• Haywood, P.A. et al.: J. Chem. Soc., 5, 951 (2011)