5-(2-bromoethoxy)-2H-benzotriazole

C8H8BrN3O — CID 23294426

IUPAC5-(2-bromoethoxy)-2H-benzotriazole
SMILESBrCCOc1ccc2n[nH]nc2c1
InChIInChI=1S/C8H8BrN3O/c9-3-4-13-6-1-2-7-8(5-6)11-12-10-7/h1-2,5H,3-4H2,(H,10,11,12)
InChIKeyJVCLQDXIYTZNMX-UHFFFAOYSA-N
MW242.08 g/mol
LogP1.73
Rot. Bonds3

About 5-(2-bromoethoxy)-2H-benzotriazole

5-(2-bromoethoxy)-2H-benzotriazole (PubChem CID 23294426) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-2H-benzotriazole.

Molecular Properties

Compound Name5-(2-bromoethoxy)-2H-benzotriazole
PubChem CID23294426
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name5-(2-bromoethoxy)-2H-benzotriazole
SMILESBrCCOc1ccc2n[nH]nc2c1
InChIInChI=1S/C8H8BrN3O/c9-3-4-13-6-1-2-7-8(5-6)11-12-10-7/h1-2,5H,3-4H2,(H,10,11,12)
InChIKeyJVCLQDXIYTZNMX-UHFFFAOYSA-N
XLogP1.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethoxy)-2H-benzotriazole?
The IUPAC name of 5-(2-bromoethoxy)-2H-benzotriazole (CID 23294426) is 5-(2-bromoethoxy)-2H-benzotriazole.
What is the SMILES notation for 5-(2-bromoethoxy)-2H-benzotriazole?
The canonical SMILES for 5-(2-bromoethoxy)-2H-benzotriazole is BrCCOc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-(2-bromoethoxy)-2H-benzotriazole?
The InChIKey is JVCLQDXIYTZNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c9-3-4-13-6-1-2-7-8(5-6)11-12-10-7/h1-2,5H,3-4H2,(H,10,11,12).
What are the key properties of 5-(2-bromoethoxy)-2H-benzotriazole?
5-(2-bromoethoxy)-2H-benzotriazole has a molecular weight of 242.08 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-2H-benzotriazole is sourced from PubChem (CID 23294426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).