ethyl 4-(2-cyanoacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 230860
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(c(c([nH]c1C)C)C(=O)CC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C(=O)CC#N)C
• InChI: InChI=1S/C12H14N2O3/c1-4-17-12(16)11-8(3)14-7(2)10(11)9(15)5-6-13/h14H,4-5H2,1-3H3
• InChIKey: IUNVPJWVTIOOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-cyanoacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2-cyanoacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: 4-(2-Cyano-acetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03950739
• PubChem SID: 164286770
• PubChem CID: 2396349

CALCULATED PROPERTIES

• Acid pKa: 7.246425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3126521
• LogD (pH = 7.4): 0.9363931
• Log P: 1.3203623
• Molar Refractivity: 63.6163 cm^3
• Polarizability: 23.3087 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%