4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid

C13H9BrINO3 — CID 114261073

IUPAC4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(-c2cc(I)ccc2Br)c1
InChIInChI=1S/C13H9BrINO3/c1-7(17)8-4-12(13(18)19)16(6-8)11-5-9(15)2-3-10(11)14/h2-6H,1H3,(H,18,19)
InChIKeyBHLVHEBVAWHLEB-UHFFFAOYSA-N
MW434.03 g/mol
LogP3.75
Rot. Bonds3

About 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid

4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid (PubChem CID 114261073) has the molecular formula C13H9BrINO3 and a molecular weight of 434.03 g/mol. Its IUPAC name is 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid
PubChem CID114261073
Molecular FormulaC13H9BrINO3
Molecular Weight434.03 g/mol
Exact Mass432.88
IUPAC Name4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(-c2cc(I)ccc2Br)c1
InChIInChI=1S/C13H9BrINO3/c1-7(17)8-4-12(13(18)19)16(6-8)11-5-9(15)2-3-10(11)14/h2-6H,1H3,(H,18,19)
InChIKeyBHLVHEBVAWHLEB-UHFFFAOYSA-N
XLogP3.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.03
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid (CID 114261073) is 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(-c2cc(I)ccc2Br)c1.
What is the InChIKey of 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid?
The InChIKey is BHLVHEBVAWHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrINO3/c1-7(17)8-4-12(13(18)19)16(6-8)11-5-9(15)2-3-10(11)14/h2-6H,1H3,(H,18,19).
What are the key properties of 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid has a molecular weight of 434.03 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).