methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate

• ChemBase ID: 122899
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1(n(ccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cccn1C
• InChI: InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3
• InChIKey: CGYVDYLHQYNGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-methylpyrrol-2-yl)acetate
• Synonyms: methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate

Database IDs

• PubChem SID: 162217252
• PubChem CID: 103992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.98044944
• LogD (pH = 7.4): 0.98044944
• Log P: 0.98044944
• Molar Refractivity: 41.6677 cm^3
• Polarizability: 16.091446 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true