4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole

C16H16Br2N4O — CID 88531680

IUPAC4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3cccc(Br)n3)ccc21
InChIInChI=1S/C16H16Br2N4O/c1-16(2,3)9-22-10-7-8-11(14(18)15(10)20-21-22)23-13-6-4-5-12(17)19-13/h4-8H,9H2,1-3H3
InChIKeyYSNLESVRBYNNQZ-UHFFFAOYSA-N
MW440.14 g/mol
LogP5.19
Rot. Bonds3

About 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole

4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole (PubChem CID 88531680) has the molecular formula C16H16Br2N4O and a molecular weight of 440.14 g/mol. Its IUPAC name is 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
PubChem CID88531680
Molecular FormulaC16H16Br2N4O
Molecular Weight440.14 g/mol
Exact Mass437.97
IUPAC Name4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3cccc(Br)n3)ccc21
InChIInChI=1S/C16H16Br2N4O/c1-16(2,3)9-22-10-7-8-11(14(18)15(10)20-21-22)23-13-6-4-5-12(17)19-13/h4-8H,9H2,1-3H3
InChIKeyYSNLESVRBYNNQZ-UHFFFAOYSA-N
XLogP5.19
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.14
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
The IUPAC name of 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole (CID 88531680) is 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole.
What is the SMILES notation for 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
The canonical SMILES for 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(Oc3cccc(Br)n3)ccc21.
What is the InChIKey of 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
The InChIKey is YSNLESVRBYNNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N4O/c1-16(2,3)9-22-10-7-8-11(14(18)15(10)20-21-22)23-13-6-4-5-12(17)19-13/h4-8H,9H2,1-3H3.
What are the key properties of 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole has a molecular weight of 440.14 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(6-bromo-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole is sourced from PubChem (CID 88531680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).