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

C13H11BrClNO2 — CID 81275513

IUPAC5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H11BrClNO2/c1-2-16-11(5-6-12(16)13(17)18)9-7-8(15)3-4-10(9)14/h3-7H,2H2,1H3,(H,17,18)
InChIKeyYHYQQDINVLZMHM-UHFFFAOYSA-N
MW328.59 g/mol
LogP4.29
Rot. Bonds3

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

5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (PubChem CID 81275513) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
PubChem CID81275513
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H11BrClNO2/c1-2-16-11(5-6-12(16)13(17)18)9-7-8(15)3-4-10(9)14/h3-7H,2H2,1H3,(H,17,18)
InChIKeyYHYQQDINVLZMHM-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-chloro-2-fluorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 43671806
5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 107615544
1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid
CID 107645794
5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid
CID 64855538
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
CID 62812751
1-ethyl-5-(2-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82085731
1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid
CID 115564829
1,5-diethylpyrrole-2-carboxylic acid
CID 100792524
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113221419
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 43671816
5-(2,3-dichlorophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671868
5-(4-ethoxyphenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82089839

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (CID 81275513) is 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1cc(Cl)ccc1Br.
What is the InChIKey of 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is YHYQQDINVLZMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c1-2-16-11(5-6-12(16)13(17)18)9-7-8(15)3-4-10(9)14/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of 5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
5-(2-bromo-5-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-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 81275513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).