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

C14H13NO3 — CID 773799

IUPAC1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESC=Cn1c(C(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C14H13NO3/c1-3-15-12(8-9-13(15)14(16)17)10-4-6-11(18-2)7-5-10/h3-9H,1H2,2H3,(H,16,17)
InChIKeyWXJPEJGLSPARIH-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.96
Rot. Bonds4

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

1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 773799) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID773799
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESC=Cn1c(C(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C14H13NO3/c1-3-15-12(8-9-13(15)14(16)17)10-4-6-11(18-2)7-5-10/h3-9H,1H2,2H3,(H,16,17)
InChIKeyWXJPEJGLSPARIH-UHFFFAOYSA-N
XLogP2.96
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid (CID 773799) is 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid is C=Cn1c(C(=O)O)ccc1-c1ccc(OC)cc1.
What is the InChIKey of 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is WXJPEJGLSPARIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-3-15-12(8-9-13(15)14(16)17)10-4-6-11(18-2)7-5-10/h3-9H,1H2,2H3,(H,16,17).
What are the key properties of 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-5-(4-methoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 773799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).