4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

C13H12BrNO2 — CID 11845472

IUPAC4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccccc2Br)c[nH]1
InChIInChI=1S/C13H12BrNO2/c14-11-4-2-1-3-10(11)6-5-9-7-12(13(16)17)15-8-9/h1-4,7-8,15H,5-6H2,(H,16,17)
InChIKeyBNMHOYMKFKJRNG-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.26
Rot. Bonds4

About 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 11845472) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
PubChem CID11845472
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccccc2Br)c[nH]1
InChIInChI=1S/C13H12BrNO2/c14-11-4-2-1-3-10(11)6-5-9-7-12(13(16)17)15-8-9/h1-4,7-8,15H,5-6H2,(H,16,17)
InChIKeyBNMHOYMKFKJRNG-UHFFFAOYSA-N
XLogP3.26
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-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-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (CID 11845472) is 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(CCc2ccccc2Br)c[nH]1.
What is the InChIKey of 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is BNMHOYMKFKJRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-11-4-2-1-3-10(11)6-5-9-7-12(13(16)17)15-8-9/h1-4,7-8,15H,5-6H2,(H,16,17).
What are the key properties of 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11845472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).