N-(4-methyl-3-nitropyridin-2-yl)acetamide

• ChemBase ID: 291024
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: CC(=O)Nc1nccc(C)c1[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1nccc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C8H9N3O3/c1-5-3-4-9-8(10-6(2)12)7(5)11(13)14/h3-4H,1-2H3,(H,9,10,12)
• InChIKey: GUFBUIQPFAKZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-nitropyridin-2-yl)acetamide
• IUPAC Traditional name: N-(4-methyl-3-nitropyridin-2-yl)acetamide
• Synonyms: N-(4-Methyl-3-nitropyridin-2-yl)acetamide

Database IDs

• CAS Number: 150991-79-0
• PubChem SID: 180676555
• PubChem CID: 53217368

CALCULATED PROPERTIES

• Acid pKa: 10.834332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.041137
• LogD (pH = 7.4): 1.040995
• Log P: 1.0411469
• Molar Refractivity: 50.4393 cm^3
• Polarizability: 18.053349 Å^3
• Polar Surface Area: 85.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%