4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride

C13H12Cl3NO2 — CID 70622243

IUPAC4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride
SMILESCCc1ccccc1-n1c(C(=O)O)cc(Cl)c1Cl.Cl
InChIInChI=1S/C13H11Cl2NO2.ClH/c1-2-8-5-3-4-6-10(8)16-11(13(17)18)7-9(14)12(16)15;/h3-7H,2H2,1H3,(H,17,18);1H
InChIKeyZPFYSFXZNOIYLF-UHFFFAOYSA-N
MW320.60 g/mol
LogP4.47
Rot. Bonds3

About 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride

4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride (PubChem CID 70622243) has the molecular formula C13H12Cl3NO2 and a molecular weight of 320.60 g/mol. Its IUPAC name is 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride
PubChem CID70622243
Molecular FormulaC13H12Cl3NO2
Molecular Weight320.60 g/mol
Exact Mass318.99
IUPAC Name4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride
SMILESCCc1ccccc1-n1c(C(=O)O)cc(Cl)c1Cl.Cl
InChIInChI=1S/C13H11Cl2NO2.ClH/c1-2-8-5-3-4-6-10(8)16-11(13(17)18)7-9(14)12(16)15;/h3-7H,2H2,1H3,(H,17,18);1H
InChIKeyZPFYSFXZNOIYLF-UHFFFAOYSA-N
XLogP4.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride?
The IUPAC name of 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride (CID 70622243) is 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride is CCc1ccccc1-n1c(C(=O)O)cc(Cl)c1Cl.Cl.
What is the InChIKey of 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride?
The InChIKey is ZPFYSFXZNOIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2.ClH/c1-2-8-5-3-4-6-10(8)16-11(13(17)18)7-9(14)12(16)15;/h3-7H,2H2,1H3,(H,17,18);1H.
What are the key properties of 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride?
4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride has a molecular weight of 320.60 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-(2-ethylphenyl)pyrrole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70622243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).