3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide

C11H9BrClNO2S — CID 58387718

IUPAC3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide
SMILESO=C(O)c1sc(-c2cccc[nH+]2)cc1CCl.[Br-]
InChIInChI=1S/C11H8ClNO2S.BrH/c12-6-7-5-9(16-10(7)11(14)15)8-3-1-2-4-13-8;/h1-5H,6H2,(H,14,15);1H
InChIKeyMMHXTKGPIKBMHC-UHFFFAOYSA-N
MW334.62 g/mol
LogP-0.33
Rot. Bonds3

About 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide

3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide (PubChem CID 58387718) has the molecular formula C11H9BrClNO2S and a molecular weight of 334.62 g/mol. Its IUPAC name is 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide.

Molecular Properties

Compound Name3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide
PubChem CID58387718
Molecular FormulaC11H9BrClNO2S
Molecular Weight334.62 g/mol
Exact Mass332.92
IUPAC Name3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide
SMILESO=C(O)c1sc(-c2cccc[nH+]2)cc1CCl.[Br-]
InChIInChI=1S/C11H8ClNO2S.BrH/c12-6-7-5-9(16-10(7)11(14)15)8-3-1-2-4-13-8;/h1-5H,6H2,(H,14,15);1H
InChIKeyMMHXTKGPIKBMHC-UHFFFAOYSA-N
XLogP-0.33
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide?
The IUPAC name of 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide (CID 58387718) is 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide.
What is the SMILES notation for 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide?
The canonical SMILES for 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide is O=C(O)c1sc(-c2cccc[nH+]2)cc1CCl.[Br-].
What is the InChIKey of 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide?
The InChIKey is MMHXTKGPIKBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S.BrH/c12-6-7-5-9(16-10(7)11(14)15)8-3-1-2-4-13-8;/h1-5H,6H2,(H,14,15);1H.
What are the key properties of 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide?
3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide has a molecular weight of 334.62 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-pyridin-1-ium-2-ylthiophene-2-carboxylic acid bromide is sourced from PubChem (CID 58387718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).