N-(4-ethoxy-2-nitrophenyl)-6-methylpyridine-3-carboxamide

• ChemBase ID: 806496
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c1c(cnc(c1)C)C(=O)Nc1c(cc(cc1)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C15H15N3O4/c1-3-22-12-6-7-13(14(8-12)18(20)21)17-15(19)11-5-4-10(2)16-9-11/h4-9H,3H2,1-2H3,(H,17,19)
• InChIKey: ZRSTVLRNCCLDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxy-2-nitrophenyl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-(4-ethoxy-2-nitrophenyl)-6-methylpyridine-3-carboxamide
• Synonyms: N-(4-ETHOXY-2-NITROPHENYL)-6-METHYLNICOTINAMIDE

Database IDs

• CAS Number: 352228-58-1

CALCULATED PROPERTIES

• Acid pKa: 10.544015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.093946
• LogD (pH = 7.4): 2.1173067
• Log P: 2.1179492
• Molar Refractivity: 81.5584 cm^3
• Polarizability: 30.071615 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%