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

• ChemBase ID: 121817
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C10H13NO3/c1-5-8(10(13)14-4)6(2)11-9(5)7(3)12/h11H,1-4H3
• InChIKey: ISPUHNBBDLEMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216170
• PubChem CID: 657714

CALCULATED PROPERTIES

• Acid pKa: 11.358157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2472377
• LogD (pH = 7.4): 1.2471963
• Log P: 1.2472383
• Molar Refractivity: 53.3133 cm^3
• Polarizability: 19.764154 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true