4,5-dibromo-2H-benzotriazole

C6H3Br2N3 — CID 67119837

IUPAC4,5-dibromo-2H-benzotriazole
SMILESBrc1ccc2n[nH]nc2c1Br
InChIInChI=1S/C6H3Br2N3/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,(H,9,10,11)
InChIKeyGBXBSLXFJIVISJ-UHFFFAOYSA-N
MW276.92 g/mol
LogP2.48
Rot. Bonds

About 4,5-dibromo-2H-benzotriazole

4,5-dibromo-2H-benzotriazole (PubChem CID 67119837) has the molecular formula C6H3Br2N3 and a molecular weight of 276.92 g/mol. Its IUPAC name is 4,5-dibromo-2H-benzotriazole.

Molecular Properties

Compound Name4,5-dibromo-2H-benzotriazole
PubChem CID67119837
Molecular FormulaC6H3Br2N3
Molecular Weight276.92 g/mol
Exact Mass274.87
IUPAC Name4,5-dibromo-2H-benzotriazole
SMILESBrc1ccc2n[nH]nc2c1Br
InChIInChI=1S/C6H3Br2N3/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,(H,9,10,11)
InChIKeyGBXBSLXFJIVISJ-UHFFFAOYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.92
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2H-benzotriazole?
The IUPAC name of 4,5-dibromo-2H-benzotriazole (CID 67119837) is 4,5-dibromo-2H-benzotriazole.
What is the SMILES notation for 4,5-dibromo-2H-benzotriazole?
The canonical SMILES for 4,5-dibromo-2H-benzotriazole is Brc1ccc2n[nH]nc2c1Br.
What is the InChIKey of 4,5-dibromo-2H-benzotriazole?
The InChIKey is GBXBSLXFJIVISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2N3/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,(H,9,10,11).
What are the key properties of 4,5-dibromo-2H-benzotriazole?
4,5-dibromo-2H-benzotriazole has a molecular weight of 276.92 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2H-benzotriazole is sourced from PubChem (CID 67119837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).