4,6-dibromo-2H-benzotriazole

C6H3Br2N3 — CID 12963735

IUPAC4,6-dibromo-2H-benzotriazole
SMILESBrc1cc(Br)c2n[nH]nc2c1
InChIInChI=1S/C6H3Br2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
InChIKeyORSPDIRKYTUZSC-UHFFFAOYSA-N
MW276.92 g/mol
LogP2.48
Rot. Bonds

About 4,6-dibromo-2H-benzotriazole

4,6-dibromo-2H-benzotriazole (PubChem CID 12963735) has the molecular formula C6H3Br2N3 and a molecular weight of 276.92 g/mol. Its IUPAC name is 4,6-dibromo-2H-benzotriazole.

Molecular Properties

Compound Name4,6-dibromo-2H-benzotriazole
PubChem CID12963735
Molecular FormulaC6H3Br2N3
Molecular Weight276.92 g/mol
Exact Mass274.87
IUPAC Name4,6-dibromo-2H-benzotriazole
SMILESBrc1cc(Br)c2n[nH]nc2c1
InChIInChI=1S/C6H3Br2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
InChIKeyORSPDIRKYTUZSC-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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Related Compounds

4,5,6,7-Tetrabromobenzotriazole
CID 1694
5-Bromo-1H-benzotriazole
CID 6400965
5,6-Dibromo-1H-benzotriazole
CID 6415885
7-bromo-1H-1,2,3-benzotriazole
CID 21707869
4-Bromo-2,1,3-benzothiadiazole
CID 736492
4,6-Dibromo-2,1,3-benzoxadiazole
CID 15209513
5,7-Dibromo-2,1,3-benzothiadiazol-4-amine
CID 768456
5-Bromo-benzo[2,1,3]thiadiazole
CID 2776295
4-Bromo-6-fluoro-1h-benzo[d][1,2,3]triazole
CID 58901848
5-Bromo-7-fluoro-1H-benzotriazole
CID 118270628
4,7-Dibromo-1H-benzo[d][1,2,3]triazole
CID 33778309
6,7-bis(bromanyl)-1~{H}-benzotriazole
CID 67119837

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2H-benzotriazole?
The IUPAC name of 4,6-dibromo-2H-benzotriazole (CID 12963735) is 4,6-dibromo-2H-benzotriazole.
What is the SMILES notation for 4,6-dibromo-2H-benzotriazole?
The canonical SMILES for 4,6-dibromo-2H-benzotriazole is Brc1cc(Br)c2n[nH]nc2c1.
What is the InChIKey of 4,6-dibromo-2H-benzotriazole?
The InChIKey is ORSPDIRKYTUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11).
What are the key properties of 4,6-dibromo-2H-benzotriazole?
4,6-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 4,6-dibromo-2H-benzotriazole is sourced from PubChem (CID 12963735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).