1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid

C13H10ClNO2 — CID 13154182

IUPAC1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c14-11-5-3-10(4-6-11)7-9-15-8-1-2-12(15)13(16)17/h1-9H,(H,16,17)/b9-7+
InChIKeyYMOZOLZADNOTNV-VQHVLOKHSA-N
MW247.68 g/mol
LogP3.47
Rot. Bonds3

About 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid

1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid (PubChem CID 13154182) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid
PubChem CID13154182
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c14-11-5-3-10(4-6-11)7-9-15-8-1-2-12(15)13(16)17/h1-9H,(H,16,17)/b9-7+
InChIKeyYMOZOLZADNOTNV-VQHVLOKHSA-N
XLogP3.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
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(Z)-3-(4-chlorophenyl)prop-2-enamide
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4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid (CID 13154182) is 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid?
The InChIKey is YMOZOLZADNOTNV-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-11-5-3-10(4-6-11)7-9-15-8-1-2-12(15)13(16)17/h1-9H,(H,16,17)/b9-7+.
What are the key properties of 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid?
1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid has a molecular weight of 247.68 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-chlorophenyl)ethenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 13154182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).