ethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 287283
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C(=O)C)C
• InChI: InChI=1S/C11H15NO3/c1-5-15-11(14)10-7(3)12-6(2)9(10)8(4)13/h12H,5H2,1-4H3
• InChIKey: CGXTZIHEGVDREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole

Database IDs

• CAS Number: 2386-26-7
• MDL Number: MFCD00022373
• PubChem SID: 180672814
• PubChem CID: 20888142

CALCULATED PROPERTIES

• Acid pKa: 11.428967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3701845
• LogD (pH = 7.4): 1.3701494
• Log P: 1.370185
• Molar Refractivity: 58.2929 cm^3
• Polarizability: 21.596996 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%