ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 36183
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(cc([nH]c1C)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc([nH]c1C)C(=O)C
• InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)8-5-9(7(3)12)11-6(8)2/h5,11H,4H2,1-3H3
• InChIKey: DBHJKDODZRFMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD12027524
• PubChem SID: 160999490
• PubChem CID: 25219910

CALCULATED PROPERTIES

• Acid pKa: 10.052773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0906142
• LogD (pH = 7.4): 1.0897782
• Log P: 1.0906248
• Molar Refractivity: 53.0207 cm^3
• Polarizability: 19.838282 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false