4-acetamido-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 76594
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1c(C(=O)N)c(no1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nonc1C(=O)N
• InChI: InChI=1S/C5H6N4O3/c1-2(10)7-5-3(4(6)11)8-12-9-5/h1H3,(H2,6,11)(H,7,9,10)
• InChIKey: WVMIGZNXQHAVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-acetamido-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-Acetamido-1,2,5-oxadiazole-3-carboxamide; 4-(Acetylamino)-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD00465018
• PubChem SID: 162041498
• PubChem CID: 1244572

CALCULATED PROPERTIES

• Acid pKa: 10.279779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7192524
• LogD (pH = 7.4): -0.7194119
• Log P: -0.7192504
• Molar Refractivity: 40.3115 cm^3
• Polarizability: 13.513235 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant