4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole

C6Br2N4O4S — CID 12629296

IUPAC4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c([N+](=O)[O-])c(Br)c2nsnc2c1Br
InChIInChI=1S/C6Br2N4O4S/c7-1-3-4(10-17-9-3)2(8)6(12(15)16)5(1)11(13)14
InChIKeyXEVOZPRNEPMHAF-UHFFFAOYSA-N
MW383.97 g/mol
LogP3.03
Rot. Bonds2

About 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole

4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole (PubChem CID 12629296) has the molecular formula C6Br2N4O4S and a molecular weight of 383.97 g/mol. Its IUPAC name is 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole
PubChem CID12629296
Molecular FormulaC6Br2N4O4S
Molecular Weight383.97 g/mol
Exact Mass381.80
IUPAC Name4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c([N+](=O)[O-])c(Br)c2nsnc2c1Br
InChIInChI=1S/C6Br2N4O4S/c7-1-3-4(10-17-9-3)2(8)6(12(15)16)5(1)11(13)14
InChIKeyXEVOZPRNEPMHAF-UHFFFAOYSA-N
XLogP3.03
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5,6-dinitro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole (CID 12629296) is 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole is O=[N+]([O-])c1c([N+](=O)[O-])c(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole?
The InChIKey is XEVOZPRNEPMHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br2N4O4S/c7-1-3-4(10-17-9-3)2(8)6(12(15)16)5(1)11(13)14.
What are the key properties of 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole?
4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole has a molecular weight of 383.97 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 12629296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).