5-methyl-N-(2-methyl-4-nitrophenyl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 255745
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1(C(=O)Nc2c(cc([N+](=O)[O-])cc2)C)c(onc1)C
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cnoc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O4/c1-7-5-9(15(17)18)3-4-11(7)14-12(16)10-6-13-19-8(10)2/h3-6H,1-2H3,(H,14,16)
• InChIKey: LQTBHXULKJCGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(2-methyl-4-nitrophenyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-N-(2-methyl-4-nitrophenyl)-1,2-oxazole-4-carboxamide
• Synonyms: 5-methyl-N-(2-methyl-4-nitrophenyl)isoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD09971676
• PubChem SID: 164311655
• PubChem CID: 28819339

CALCULATED PROPERTIES

• Acid pKa: 9.512842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0826023
• LogD (pH = 7.4): 2.0794735
• Log P: 2.082643
• Molar Refractivity: 70.5491 cm^3
• Polarizability: 24.436644 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%