methyl 3-(1H-pyrrol-2-yl)prop-2-enoate

• ChemBase ID: 247052
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1([nH]ccc1)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc[nH]1
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)5-4-7-3-2-6-9-7/h2-6,9H,1H3
• InChIKey: FWODYBSMOMHLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-pyrrol-2-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(1H-pyrrol-2-yl)prop-2-enoate
• Synonyms: methyl 3-(1H-pyrrol-2-yl)prop-2-enoate

Database IDs

• MDL Number: MFCD20692862
• PubChem SID: 164302962
• PubChem CID: 13046810

CALCULATED PROPERTIES

• Acid pKa: 16.743235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5151988
• LogD (pH = 7.4): 1.5151988
• Log P: 1.5151988
• Molar Refractivity: 42.4653 cm^3
• Polarizability: 15.999247 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%