2-(4-nitrophenyl)-5-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 276709
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: [N+](=O)(c1ccc(c2ncc(o2)C(C)C)cc1)[O-]
• Canonical SMILES: CC(c1cnc(o1)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H12N2O3/c1-8(2)11-7-13-12(17-11)9-3-5-10(6-4-9)14(15)16/h3-8H,1-2H3
• InChIKey: PHIVFTGTDDTQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-5-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 5-isopropyl-2-(4-nitrophenyl)-1,3-oxazole
• Synonyms: 2-(4-nitrophenyl)-5-(propan-2-yl)-1,3-oxazole

Database IDs

• MDL Number: MFCD19382286
• PubChem SID: 164332619
• PubChem CID: 54594317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9669354
• LogD (pH = 7.4): 2.966948
• Log P: 2.9669483
• Molar Refractivity: 73.339 cm^3
• Polarizability: 23.90338 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%