4,7-dibromo-5-nitro-2,1,3-benzothiadiazole

C6HBr2N3O2S — CID 611851

IUPAC4,7-dibromo-5-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1Br
InChIInChI=1S/C6HBr2N3O2S/c7-2-1-3(11(12)13)4(8)6-5(2)9-14-10-6/h1H
InChIKeyCBQXUYLNDCIZDX-UHFFFAOYSA-N
MW338.97 g/mol
LogP3.12
Rot. Bonds1

About 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole

4,7-dibromo-5-nitro-2,1,3-benzothiadiazole (PubChem CID 611851) has the molecular formula C6HBr2N3O2S and a molecular weight of 338.97 g/mol. Its IUPAC name is 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5-nitro-2,1,3-benzothiadiazole
PubChem CID611851
Molecular FormulaC6HBr2N3O2S
Molecular Weight338.97 g/mol
Exact Mass336.82
IUPAC Name4,7-dibromo-5-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1Br
InChIInChI=1S/C6HBr2N3O2S/c7-2-1-3(11(12)13)4(8)6-5(2)9-14-10-6/h1H
InChIKeyCBQXUYLNDCIZDX-UHFFFAOYSA-N
XLogP3.12
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole (CID 611851) is 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole is O=[N+]([O-])c1cc(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole?
The InChIKey is CBQXUYLNDCIZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2N3O2S/c7-2-1-3(11(12)13)4(8)6-5(2)9-14-10-6/h1H.
What are the key properties of 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole?
4,7-dibromo-5-nitro-2,1,3-benzothiadiazole has a molecular weight of 338.97 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 611851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).