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

C6H2BrNO2S — CID 83679158

IUPAC5-bromo-4-cyanothiophene-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)sc1Br
InChIInChI=1S/C6H2BrNO2S/c7-5-3(2-8)1-4(11-5)6(9)10/h1H,(H,9,10)
InChIKeyCGFLKXMVSQONTA-UHFFFAOYSA-N
MW232.06 g/mol
LogP2.08
Rot. Bonds1

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

5-bromo-4-cyanothiophene-2-carboxylic acid (PubChem CID 83679158) has the molecular formula C6H2BrNO2S and a molecular weight of 232.06 g/mol. Its IUPAC name is 5-bromo-4-cyanothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-cyanothiophene-2-carboxylic acid
PubChem CID83679158
Molecular FormulaC6H2BrNO2S
Molecular Weight232.06 g/mol
Exact Mass230.90
IUPAC Name5-bromo-4-cyanothiophene-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)sc1Br
InChIInChI=1S/C6H2BrNO2S/c7-5-3(2-8)1-4(11-5)6(9)10/h1H,(H,9,10)
InChIKeyCGFLKXMVSQONTA-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyanothiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-cyanothiophene-2-carboxylic acid (CID 83679158) is 5-bromo-4-cyanothiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-cyanothiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-cyanothiophene-2-carboxylic acid is N#Cc1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-cyanothiophene-2-carboxylic acid?
The InChIKey is CGFLKXMVSQONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrNO2S/c7-5-3(2-8)1-4(11-5)6(9)10/h1H,(H,9,10).
What are the key properties of 5-bromo-4-cyanothiophene-2-carboxylic acid?
5-bromo-4-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 5-bromo-4-cyanothiophene-2-carboxylic acid is sourced from PubChem (CID 83679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).