4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid

C13H12ClNO2 — CID 90488089

IUPAC4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1cc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C13H12ClNO2/c1-2-15-8-10(7-12(15)13(16)17)9-3-5-11(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)
InChIKeyVXMAXMWQQQACGA-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.53
Rot. Bonds3

About 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid

4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (PubChem CID 90488089) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
PubChem CID90488089
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1cc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C13H12ClNO2/c1-2-15-8-10(7-12(15)13(16)17)9-3-5-11(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)
InChIKeyVXMAXMWQQQACGA-UHFFFAOYSA-N
XLogP3.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (CID 90488089) is 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is VXMAXMWQQQACGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-2-15-8-10(7-12(15)13(16)17)9-3-5-11(14)6-4-9/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 90488089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).