5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid

C13H11BrClNO2 — CID 107615544

IUPAC5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H11BrClNO2/c1-2-16-11(5-6-12(16)13(17)18)8-3-4-9(14)10(15)7-8/h3-7H,2H2,1H3,(H,17,18)
InChIKeyFNNFONKGHIYQNE-UHFFFAOYSA-N
MW328.59 g/mol
LogP4.29
Rot. Bonds3

About 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid

5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (PubChem CID 107615544) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
PubChem CID107615544
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H11BrClNO2/c1-2-16-11(5-6-12(16)13(17)18)8-3-4-9(14)10(15)7-8/h3-7H,2H2,1H3,(H,17,18)
InChIKeyFNNFONKGHIYQNE-UHFFFAOYSA-N
XLogP4.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid
CID 64855538
5-(3-chloro-4-nitrophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82865012
5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 81275513
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
CID 62812751
5-(1-benzothiophen-5-yl)-1-ethylpyrrole-2-carboxylic acid
CID 65474357
5-(4-ethoxyphenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82089839
5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 79760185
5-(4-chloro-2-fluorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 43671806
5-(5-chlorothiophen-2-yl)-1-ethylpyrrole-2-carboxylic acid
CID 82088851
1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid
CID 115564829
1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid
CID 107645794
5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
CID 82089802

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (CID 107615544) is 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is FNNFONKGHIYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c1-2-16-11(5-6-12(16)13(17)18)8-3-4-9(14)10(15)7-8/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 328.59 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 107615544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).