[2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate

C15H10BrN3O3 — CID 5208872

IUPAC[2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H10BrN3O3/c1-9(20)22-14-7-6-10(16)8-11(14)15(21)19-13-5-3-2-4-12(13)17-18-19/h2-8H,1H3
InChIKeyXZZIGJSFRXIHPE-UHFFFAOYSA-N
MW360.17 g/mol
LogP2.81
Rot. Bonds2

About [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate

[2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate (PubChem CID 5208872) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate.

Molecular Properties

Compound Name[2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate
PubChem CID5208872
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name[2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H10BrN3O3/c1-9(20)22-14-7-6-10(16)8-11(14)15(21)19-13-5-3-2-4-12(13)17-18-19/h2-8H,1H3
InChIKeyXZZIGJSFRXIHPE-UHFFFAOYSA-N
XLogP2.81
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 52.81
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-bromophenyl] acetate?
The IUPAC name of [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate (CID 5208872) is [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate.
What is the SMILES notation for [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate?
The canonical SMILES for [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate is CC(=O)Oc1ccc(Br)cc1C(=O)n1nnc2ccccc21.
What is the InChIKey of [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate?
The InChIKey is XZZIGJSFRXIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c1-9(20)22-14-7-6-10(16)8-11(14)15(21)19-13-5-3-2-4-12(13)17-18-19/h2-8H,1H3.
What are the key properties of [2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate?
[2-(benzotriazole-1-carbonyl)-4-bromophenyl] acetate has a molecular weight of 360.17 g/mol, XLogP of 2.81, 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-bromophenyl] acetate is sourced from PubChem (CID 5208872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).