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

• ChemBase ID: 58331
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: o1c(c(c(n1)c1cc(ccc1)[N+](=O)[O-])C(=O)N)N
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1noc(c1C(=O)N)N
• InChI: InChI=1S/C10H8N4O4/c11-9(15)7-8(13-18-10(7)12)5-2-1-3-6(4-5)14(16)17/h1-4H,12H2,(H2,11,15)
• InChIKey: OVQUNVGVBAIOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146467
• PubChem SID: 162063094
• PubChem CID: 45032991

CALCULATED PROPERTIES

• Acid pKa: 13.20763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0718445
• LogD (pH = 7.4): 1.0718566
• Log P: 1.0718565
• Molar Refractivity: 62.621 cm^3
• Polarizability: 23.200682 Å^3
• Polar Surface Area: 140.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false