5-(1H-pyrrol-2-yl)-1,2-oxazole

• ChemBase ID: 123535
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c2[nH]ccc2)oncc1
• Canonical SMILES: c1noc(c1)c1[nH]ccc1
• InChI: InChI=1S/C7H6N2O/c1-2-6(8-4-1)7-3-5-9-10-7/h1-5,8H
• InChIKey: IOPGETFDVKMTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrrol-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-(1H-pyrrol-2-yl)-1,2-oxazole
• Synonyms: 5-(1H-pyrrol-2-yl)isoxazole

Database IDs

• PubChem SID: 162217888
• PubChem CID: 24879708

CALCULATED PROPERTIES

• Acid pKa: 14.542206
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9049007
• LogD (pH = 7.4): 0.9049029
• Log P: 0.90490294
• Molar Refractivity: 37.15 cm^3
• Polarizability: 14.969821 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true