4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid

C11H6BrClINO2 — CID 107607535

IUPAC4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1ccc(I)cc1Cl
InChIInChI=1S/C11H6BrClINO2/c12-6-3-10(11(16)17)15(5-6)9-2-1-7(14)4-8(9)13/h1-5H,(H,16,17)
InChIKeyOIEZAKJPTTWHOQ-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.20
Rot. Bonds2

About 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid

4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid (PubChem CID 107607535) has the molecular formula C11H6BrClINO2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
PubChem CID107607535
Molecular FormulaC11H6BrClINO2
Molecular Weight426.44 g/mol
Exact Mass424.83
IUPAC Name4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1ccc(I)cc1Cl
InChIInChI=1S/C11H6BrClINO2/c12-6-3-10(11(16)17)15(5-6)9-2-1-7(14)4-8(9)13/h1-5H,(H,16,17)
InChIKeyOIEZAKJPTTWHOQ-UHFFFAOYSA-N
XLogP4.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid (CID 107607535) is 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1-c1ccc(I)cc1Cl.
What is the InChIKey of 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid?
The InChIKey is OIEZAKJPTTWHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClINO2/c12-6-3-10(11(16)17)15(5-6)9-2-1-7(14)4-8(9)13/h1-5H,(H,16,17).
What are the key properties of 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 107607535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).