5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C14H13BrINO2 — CID 114261132

IUPAC5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)ccc1-c1cc(I)ccc1Br
InChIInChI=1S/C14H13BrINO2/c1-8(2)17-12(5-6-13(17)14(18)19)10-7-9(16)3-4-11(10)15/h3-8H,1-2H3,(H,18,19)
InChIKeyNCTFCTIQCWNOES-UHFFFAOYSA-N
MW434.07 g/mol
LogP4.80
Rot. Bonds3

About 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 114261132) has the molecular formula C14H13BrINO2 and a molecular weight of 434.07 g/mol. Its IUPAC name is 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID114261132
Molecular FormulaC14H13BrINO2
Molecular Weight434.07 g/mol
Exact Mass432.92
IUPAC Name5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)ccc1-c1cc(I)ccc1Br
InChIInChI=1S/C14H13BrINO2/c1-8(2)17-12(5-6-13(17)14(18)19)10-7-9(16)3-4-11(10)15/h3-8H,1-2H3,(H,18,19)
InChIKeyNCTFCTIQCWNOES-UHFFFAOYSA-N
XLogP4.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.07
LogP ≤ 54.80
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 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 114261132) is 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1c(C(=O)O)ccc1-c1cc(I)ccc1Br.
What is the InChIKey of 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is NCTFCTIQCWNOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO2/c1-8(2)17-12(5-6-13(17)14(18)19)10-7-9(16)3-4-11(10)15/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 434.07 g/mol, XLogP of 4.80, 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-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 114261132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).