1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid

C15H15NO2 — CID 773801

IUPAC1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid
SMILESC=Cn1c(C(=O)O)ccc1-c1ccc(CC)cc1
InChIInChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)
InChIKeyJCKJXCLFXLNOFD-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.52
Rot. Bonds4

About 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid

1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid (PubChem CID 773801) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid
PubChem CID773801
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid
SMILESC=Cn1c(C(=O)O)ccc1-c1ccc(CC)cc1
InChIInChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18)
InChIKeyJCKJXCLFXLNOFD-UHFFFAOYSA-N
XLogP3.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid (CID 773801) is 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid is C=Cn1c(C(=O)O)ccc1-c1ccc(CC)cc1.
What is the InChIKey of 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is JCKJXCLFXLNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-3-11-5-7-12(8-6-11)13-9-10-14(15(17)18)16(13)4-2/h4-10H,2-3H2,1H3,(H,17,18).
What are the key properties of 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid?
1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-5-(4-ethylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 773801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).