7-bromo-1,2,3-benzothiadiazole

C6H3BrN2S — CID 66760521

IUPAC7-bromo-1,2,3-benzothiadiazole
SMILESBrc1cccc2nnsc12
InChIInChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)10-9-8-5/h1-3H
InChIKeyXACDEEWYFGMTMO-UHFFFAOYSA-N
MW215.08 g/mol
LogP2.45
Rot. Bonds

About 7-bromo-1,2,3-benzothiadiazole

7-bromo-1,2,3-benzothiadiazole (PubChem CID 66760521) has the molecular formula C6H3BrN2S and a molecular weight of 215.08 g/mol. Its IUPAC name is 7-bromo-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name7-bromo-1,2,3-benzothiadiazole
PubChem CID66760521
Molecular FormulaC6H3BrN2S
Molecular Weight215.08 g/mol
Exact Mass213.92
IUPAC Name7-bromo-1,2,3-benzothiadiazole
SMILESBrc1cccc2nnsc12
InChIInChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)10-9-8-5/h1-3H
InChIKeyXACDEEWYFGMTMO-UHFFFAOYSA-N
XLogP2.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2,3-benzothiadiazole?
The IUPAC name of 7-bromo-1,2,3-benzothiadiazole (CID 66760521) is 7-bromo-1,2,3-benzothiadiazole.
What is the SMILES notation for 7-bromo-1,2,3-benzothiadiazole?
The canonical SMILES for 7-bromo-1,2,3-benzothiadiazole is Brc1cccc2nnsc12.
What is the InChIKey of 7-bromo-1,2,3-benzothiadiazole?
The InChIKey is XACDEEWYFGMTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)10-9-8-5/h1-3H.
What are the key properties of 7-bromo-1,2,3-benzothiadiazole?
7-bromo-1,2,3-benzothiadiazole has a molecular weight of 215.08 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,2,3-benzothiadiazole is sourced from PubChem (CID 66760521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).