5-(4-isocyanato-2-methoxyphenyl)-1,3-oxazole

• ChemBase ID: 87245
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: N(=C=O)c1cc(c(cc1)c1cnco1)OC
• Canonical SMILES: O=C=Nc1ccc(c(c1)OC)c1ocnc1
• InChI: InChI=1S/C11H8N2O3/c1-15-10-4-8(13-6-14)2-3-9(10)11-5-12-7-16-11/h2-5,7H,1H3
• InChIKey: HPVBHDMZEZWGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-isocyanato-2-methoxyphenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-isocyanato-2-methoxyphenyl)-1,3-oxazole
• Synonyms: 5-(4-Isocyanato-2-methoxyphenyl)oxazole

Database IDs

• MDL Number: MFCD08445618
• PubChem SID: 162074358
• PubChem CID: 26966649

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2342445
• LogD (pH = 7.4): 1.234248
• Log P: 1.234248
• Molar Refractivity: 57.3163 cm^3
• Polarizability: 22.099596 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true