ethyl 2-(1H-pyrrol-1-yl)benzoate

• ChemBase ID: 812059
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(C(=O)OCC)c(cccc1)n1cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C13H13NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h3-10H,2H2,1H3
• InChIKey: PJRVHTKUFNCDJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: ethyl 2-(pyrrol-1-yl)benzoate
• Synonyms: ETHYL 2-PYRROL-1-YL-BENZATE

Database IDs

• CAS Number: 78540-08-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2950494
• LogD (pH = 7.4): 3.2950494
• Log P: 3.2950494
• Molar Refractivity: 72.5843 cm^3
• Polarizability: 24.584244 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%