[4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate

C16H13N3O2 — CID 102011489

IUPAC[4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate
SMILESC=Cc1cc(-n2nc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C16H13N3O2/c1-3-12-10-13(8-9-16(12)21-11(2)20)19-17-14-6-4-5-7-15(14)18-19/h3-10H,1H2,2H3
InChIKeyKXTXXNXFEHVUSG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.99
Rot. Bonds3

About [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate

[4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate (PubChem CID 102011489) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate
PubChem CID102011489
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name[4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate
SMILESC=Cc1cc(-n2nc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C16H13N3O2/c1-3-12-10-13(8-9-16(12)21-11(2)20)19-17-14-6-4-5-7-15(14)18-19/h3-10H,1H2,2H3
InChIKeyKXTXXNXFEHVUSG-UHFFFAOYSA-N
XLogP2.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate?
The IUPAC name of [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate (CID 102011489) is [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate?
The canonical SMILES for [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate is C=Cc1cc(-n2nc3ccccc3n2)ccc1OC(C)=O.
What is the InChIKey of [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate?
The InChIKey is KXTXXNXFEHVUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-3-12-10-13(8-9-16(12)21-11(2)20)19-17-14-6-4-5-7-15(14)18-19/h3-10H,1H2,2H3.
What are the key properties of [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate?
[4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate has a molecular weight of 279.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)-2-ethenylphenyl] acetate is sourced from PubChem (CID 102011489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).