4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C14H14BrNO2 — CID 117222505

IUPAC4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(-c2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C14H14BrNO2/c1-9(2)16-8-10(7-13(16)14(17)18)11-5-3-4-6-12(11)15/h3-9H,1-2H3,(H,17,18)
InChIKeyVKOYSMCFJIYPTE-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.20
Rot. Bonds3

About 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 117222505) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID117222505
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(-c2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C14H14BrNO2/c1-9(2)16-8-10(7-13(16)14(17)18)11-5-3-4-6-12(11)15/h3-9H,1-2H3,(H,17,18)
InChIKeyVKOYSMCFJIYPTE-UHFFFAOYSA-N
XLogP4.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 117222505) is 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1cc(-c2ccccc2Br)cc1C(=O)O.
What is the InChIKey of 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is VKOYSMCFJIYPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9(2)16-8-10(7-13(16)14(17)18)11-5-3-4-6-12(11)15/h3-9H,1-2H3,(H,17,18).
What are the key properties of 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 117222505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).