[2-(benzotriazole-1-carbonyl)phenyl] acetate

C15H11N3O3 — CID 3365470

IUPAC[2-(benzotriazole-1-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H11N3O3/c1-10(19)21-14-9-5-2-6-11(14)15(20)18-13-8-4-3-7-12(13)16-17-18/h2-9H,1H3
InChIKeyBQNDHRAACJDOQK-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.05
Rot. Bonds2

About [2-(benzotriazole-1-carbonyl)phenyl] acetate

[2-(benzotriazole-1-carbonyl)phenyl] acetate (PubChem CID 3365470) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is [2-(benzotriazole-1-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(benzotriazole-1-carbonyl)phenyl] acetate
PubChem CID3365470
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name[2-(benzotriazole-1-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H11N3O3/c1-10(19)21-14-9-5-2-6-11(14)15(20)18-13-8-4-3-7-12(13)16-17-18/h2-9H,1H3
InChIKeyBQNDHRAACJDOQK-UHFFFAOYSA-N
XLogP2.05
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.05
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)phenyl] acetate?
The IUPAC name of [2-(benzotriazole-1-carbonyl)phenyl] acetate (CID 3365470) is [2-(benzotriazole-1-carbonyl)phenyl] acetate.
What is the SMILES notation for [2-(benzotriazole-1-carbonyl)phenyl] acetate?
The canonical SMILES for [2-(benzotriazole-1-carbonyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)n1nnc2ccccc21.
What is the InChIKey of [2-(benzotriazole-1-carbonyl)phenyl] acetate?
The InChIKey is BQNDHRAACJDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10(19)21-14-9-5-2-6-11(14)15(20)18-13-8-4-3-7-12(13)16-17-18/h2-9H,1H3.
What are the key properties of [2-(benzotriazole-1-carbonyl)phenyl] acetate?
[2-(benzotriazole-1-carbonyl)phenyl] acetate has a molecular weight of 281.27 g/mol, XLogP of 2.05, 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)phenyl] acetate is sourced from PubChem (CID 3365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).