1,2,3-benzothiadiazole-7-carbonyl bromide

C7H3BrN2OS — CID 22123562

IUPAC1,2,3-benzothiadiazole-7-carbonyl bromide
SMILESO=C(Br)c1cccc2nnsc12
InChIInChI=1S/C7H3BrN2OS/c8-7(11)4-2-1-3-5-6(4)12-10-9-5/h1-3H
InChIKeyPDMTYUIPLWDBPF-UHFFFAOYSA-N
MW243.09 g/mol
LogP2.23
Rot. Bonds1

About 1,2,3-benzothiadiazole-7-carbonyl bromide

1,2,3-benzothiadiazole-7-carbonyl bromide (PubChem CID 22123562) has the molecular formula C7H3BrN2OS and a molecular weight of 243.09 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-7-carbonyl bromide.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-7-carbonyl bromide
PubChem CID22123562
Molecular FormulaC7H3BrN2OS
Molecular Weight243.09 g/mol
Exact Mass241.91
IUPAC Name1,2,3-benzothiadiazole-7-carbonyl bromide
SMILESO=C(Br)c1cccc2nnsc12
InChIInChI=1S/C7H3BrN2OS/c8-7(11)4-2-1-3-5-6(4)12-10-9-5/h1-3H
InChIKeyPDMTYUIPLWDBPF-UHFFFAOYSA-N
XLogP2.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-7-carbonyl bromide?
The IUPAC name of 1,2,3-benzothiadiazole-7-carbonyl bromide (CID 22123562) is 1,2,3-benzothiadiazole-7-carbonyl bromide.
What is the SMILES notation for 1,2,3-benzothiadiazole-7-carbonyl bromide?
The canonical SMILES for 1,2,3-benzothiadiazole-7-carbonyl bromide is O=C(Br)c1cccc2nnsc12.
What is the InChIKey of 1,2,3-benzothiadiazole-7-carbonyl bromide?
The InChIKey is PDMTYUIPLWDBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2OS/c8-7(11)4-2-1-3-5-6(4)12-10-9-5/h1-3H.
What are the key properties of 1,2,3-benzothiadiazole-7-carbonyl bromide?
1,2,3-benzothiadiazole-7-carbonyl bromide has a molecular weight of 243.09 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-7-carbonyl bromide is sourced from PubChem (CID 22123562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).