2-(4-methoxyphenyl)-1H-pyrrole

• ChemBase ID: 799771
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: [nH]1c(ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc[nH]1
• InChI: InChI=1S/C11H11NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h2-8,12H,1H3
• InChIKey: LRMKNDMDNZWNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1H-pyrrole
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1H-pyrrole
• Synonyms: 2-(4-methoxyphenyl)-1H-pyrrole

Database IDs

• CAS Number: 4995/12/4

CALCULATED PROPERTIES

• Acid pKa: 16.705267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.462685
• LogD (pH = 7.4): 2.462685
• Log P: 2.462685
• Molar Refractivity: 52.2937 cm^3
• Polarizability: 21.562262 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%