2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide

• ChemBase ID: 82324
• Molecular Formular: C6H6ClN3O4
• Molecular Mass: 219.58254
• Monoisotopic Mass: 219.00468337
• SMILES: [N+](=O)(c1c(onc1C)NC(=O)CCl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NC(=O)CCl)onc1C
• InChI: InChI=1S/C6H6ClN3O4/c1-3-5(10(12)13)6(14-9-3)8-4(11)2-7/h2H2,1H3,(H,8,11)
• InChIKey: NVIXDVULTXPNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
• Synonyms: N1-(3-methyl-4-nitroisoxazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00114035
• PubChem SID: 162069443
• PubChem CID: 2778373

CALCULATED PROPERTIES

• Acid pKa: 8.318489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2728644
• LogD (pH = 7.4): 0.2266253
• Log P: 0.27349076
• Molar Refractivity: 48.2857 cm^3
• Polarizability: 17.098064 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true