ethyl 2-oxo-2-(1H-pyrrol-2-yl)acetate

• ChemBase ID: 242814
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1[nH]ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)7(10)6-4-3-5-9-6/h3-5,9H,2H2,1H3
• InChIKey: RRGFTCXFRSYMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(1H-pyrrol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-oxo-2-(1H-pyrrol-2-yl)acetate
• Synonyms: ethyl 2-oxo-2-(1H-pyrrol-2-yl)acetate

Database IDs

• MDL Number: MFCD20661272
• PubChem SID: 164298724
• PubChem CID: 294762

CALCULATED PROPERTIES

• Acid pKa: 12.786026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.226408
• LogD (pH = 7.4): 1.2264063
• Log P: 1.226408
• Molar Refractivity: 42.4097 cm^3
• Polarizability: 16.270153 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%