ethyl 3-cyano-1H-pyrrole-2-carboxylate

• ChemBase ID: 287973
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: CCOC(=O)c1c(cc[nH]1)C#N
• Canonical SMILES: CCOC(=O)c1[nH]ccc1C#N
• InChI: InChI=1S/C8H8N2O2/c1-2-12-8(11)7-6(5-9)3-4-10-7/h3-4,10H,2H2,1H3
• InChIKey: OSBMXQIJLZOLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-cyano-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 7126-44-5
• MDL Number: MFCD12756171
• PubChem SID: 180673504
• PubChem CID: 15931141

CALCULATED PROPERTIES

• Acid pKa: 10.602928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1895089
• LogD (pH = 7.4): 1.1892502
• Log P: 1.1895121
• Molar Refractivity: 43.1898 cm^3
• Polarizability: 16.174181 Å^3
• Polar Surface Area: 65.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%