2,4-diethyl 3-ethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 814601
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: [nH]1c(c(c(c1)C(=O)OCC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1CC)C(=O)OCC
• InChI: InChI=1S/C12H17NO4/c1-4-8-9(11(14)16-5-2)7-13-10(8)12(15)17-6-3/h7,13H,4-6H2,1-3H3
• InChIKey: KCKGICNBLYZXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-ethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-ethyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: diethyl 3-ethyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 52921-22-9

CALCULATED PROPERTIES

• Acid pKa: 9.571511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6516554
• LogD (pH = 7.4): 2.6488836
• Log P: 2.651691
• Molar Refractivity: 63.8843 cm^3
• Polarizability: 24.223898 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%