4-bromo-5-cyanothiophene-2-carboxylic acid

C6H2BrNO2S — CID 83681151

IUPAC4-bromo-5-cyanothiophene-2-carboxylic acid
SMILESN#Cc1sc(C(=O)O)cc1Br
InChIInChI=1S/C6H2BrNO2S/c7-3-1-4(6(9)10)11-5(3)2-8/h1H,(H,9,10)
InChIKeyPMIPOZHSHPEPLN-UHFFFAOYSA-N
MW232.06 g/mol
LogP2.08
Rot. Bonds1

About 4-bromo-5-cyanothiophene-2-carboxylic acid

4-bromo-5-cyanothiophene-2-carboxylic acid (PubChem CID 83681151) has the molecular formula C6H2BrNO2S and a molecular weight of 232.06 g/mol. Its IUPAC name is 4-bromo-5-cyanothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-cyanothiophene-2-carboxylic acid
PubChem CID83681151
Molecular FormulaC6H2BrNO2S
Molecular Weight232.06 g/mol
Exact Mass230.90
IUPAC Name4-bromo-5-cyanothiophene-2-carboxylic acid
SMILESN#Cc1sc(C(=O)O)cc1Br
InChIInChI=1S/C6H2BrNO2S/c7-3-1-4(6(9)10)11-5(3)2-8/h1H,(H,9,10)
InChIKeyPMIPOZHSHPEPLN-UHFFFAOYSA-N
XLogP2.08
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.06
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-5-cyanothiophene-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-bromo-5-cyanothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-cyanothiophene-2-carboxylic acid (CID 83681151) is 4-bromo-5-cyanothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-cyanothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-cyanothiophene-2-carboxylic acid is N#Cc1sc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-cyanothiophene-2-carboxylic acid?
The InChIKey is PMIPOZHSHPEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrNO2S/c7-3-1-4(6(9)10)11-5(3)2-8/h1H,(H,9,10).
What are the key properties of 4-bromo-5-cyanothiophene-2-carboxylic acid?
4-bromo-5-cyanothiophene-2-carboxylic acid has a molecular weight of 232.06 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyanothiophene-2-carboxylic acid is sourced from PubChem (CID 83681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).