[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate

C15H9Br2N3O3 — CID 4636234

IUPAC[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H9Br2N3O3/c1-8(21)23-14-10(6-9(16)7-11(14)17)15(22)20-13-5-3-2-4-12(13)18-19-20/h2-7H,1H3
InChIKeyXOTREOSEYSNCAE-UHFFFAOYSA-N
MW439.06 g/mol
LogP3.57
Rot. Bonds2

About [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate

[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate (PubChem CID 4636234) has the molecular formula C15H9Br2N3O3 and a molecular weight of 439.06 g/mol. Its IUPAC name is [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate.

Molecular Properties

Compound Name[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate
PubChem CID4636234
Molecular FormulaC15H9Br2N3O3
Molecular Weight439.06 g/mol
Exact Mass436.90
IUPAC Name[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H9Br2N3O3/c1-8(21)23-14-10(6-9(16)7-11(14)17)15(22)20-13-5-3-2-4-12(13)18-19-20/h2-7H,1H3
InChIKeyXOTREOSEYSNCAE-UHFFFAOYSA-N
XLogP3.57
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.06
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate?
The IUPAC name of [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate (CID 4636234) is [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate.
What is the SMILES notation for [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate?
The canonical SMILES for [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate is CC(=O)Oc1c(Br)cc(Br)cc1C(=O)n1nnc2ccccc21.
What is the InChIKey of [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate?
The InChIKey is XOTREOSEYSNCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2N3O3/c1-8(21)23-14-10(6-9(16)7-11(14)17)15(22)20-13-5-3-2-4-12(13)18-19-20/h2-7H,1H3.
What are the key properties of [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate?
[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate has a molecular weight of 439.06 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate is sourced from PubChem (CID 4636234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).