5-methyl-N-(3-nitrophenyl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 255698
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1(C(=O)Nc2cc([N+](=O)[O-])ccc2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O4/c1-7-10(6-12-18-7)11(15)13-8-3-2-4-9(5-8)14(16)17/h2-6H,1H3,(H,13,15)
• InChIKey: KXPAHNHHCVICGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(3-nitrophenyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-N-(3-nitrophenyl)-1,2-oxazole-4-carboxamide
• Synonyms: 5-methyl-N-(3-nitrophenyl)isoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD09971657
• PubChem SID: 164311608
• PubChem CID: 25625353

CALCULATED PROPERTIES

• Acid pKa: 8.404639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5687073
• LogD (pH = 7.4): 1.5303842
• Log P: 1.5692215
• Molar Refractivity: 65.5079 cm^3
• Polarizability: 22.687723 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%