furan-3-ylmethyl 1H-pyrrole-2-carboxylate

• ChemBase ID: 305382
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1cc([nH]c1)C(=O)OCc1ccoc1
• Canonical SMILES: O=C(c1[nH]ccc1)OCc1ccoc1
• InChI: InChI=1S/C10H9NO3/c12-10(9-2-1-4-11-9)14-7-8-3-5-13-6-8/h1-6,11H,7H2
• InChIKey: CSYQMTPUTVJNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-ylmethyl 1H-pyrrole-2-carboxylate
• IUPAC Traditional name: furan-3-ylmethyl 1H-pyrrole-2-carboxylate
• Synonyms: 3-Furfuryl 2-pyrrolecarboxylate

Database IDs

• CAS Number: 119767-00-9

CALCULATED PROPERTIES

• Acid pKa: 12.638289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8413266
• LogD (pH = 7.4): 1.8413242
• Log P: 1.8413267
• Molar Refractivity: 49.8456 cm^3
• Polarizability: 18.95041 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil