5,6-dibromo-4-nitro-2,1,3-benzothiadiazole

C6HBr2N3O2S — CID 53263204

IUPAC5,6-dibromo-4-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c(Br)c(Br)cc2nsnc12
InChIInChI=1S/C6HBr2N3O2S/c7-2-1-3-5(10-14-9-3)6(4(2)8)11(12)13/h1H
InChIKeyQNWLEZNYOIMYEP-UHFFFAOYSA-N
MW338.97 g/mol
LogP3.12
Rot. Bonds1

About 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole

5,6-dibromo-4-nitro-2,1,3-benzothiadiazole (PubChem CID 53263204) has the molecular formula C6HBr2N3O2S and a molecular weight of 338.97 g/mol. Its IUPAC name is 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-dibromo-4-nitro-2,1,3-benzothiadiazole
PubChem CID53263204
Molecular FormulaC6HBr2N3O2S
Molecular Weight338.97 g/mol
Exact Mass336.82
IUPAC Name5,6-dibromo-4-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c(Br)c(Br)cc2nsnc12
InChIInChI=1S/C6HBr2N3O2S/c7-2-1-3-5(10-14-9-3)6(4(2)8)11(12)13/h1H
InChIKeyQNWLEZNYOIMYEP-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 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole (CID 53263204) is 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole is O=[N+]([O-])c1c(Br)c(Br)cc2nsnc12.
What is the InChIKey of 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole?
The InChIKey is QNWLEZNYOIMYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2N3O2S/c7-2-1-3-5(10-14-9-3)6(4(2)8)11(12)13/h1H.
What are the key properties of 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole?
5,6-dibromo-4-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 5,6-dibromo-4-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 53263204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).