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

C16H15N3O2 — CID 102011487

IUPAC[4-(benzotriazol-2-yl)-2-ethylphenyl] acetate
SMILESCCc1cc(-n2nc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C16H15N3O2/c1-3-12-10-13(8-9-16(12)21-11(2)20)19-17-14-6-4-5-7-15(14)18-19/h4-10H,3H2,1-2H3
InChIKeyGGMHITLYUCWUIS-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.91
Rot. Bonds3

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

[4-(benzotriazol-2-yl)-2-ethylphenyl] acetate (PubChem CID 102011487) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-2-ethylphenyl] acetate
PubChem CID102011487
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name[4-(benzotriazol-2-yl)-2-ethylphenyl] acetate
SMILESCCc1cc(-n2nc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C16H15N3O2/c1-3-12-10-13(8-9-16(12)21-11(2)20)19-17-14-6-4-5-7-15(14)18-19/h4-10H,3H2,1-2H3
InChIKeyGGMHITLYUCWUIS-UHFFFAOYSA-N
XLogP2.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate?
The IUPAC name of [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate (CID 102011487) is [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate?
The canonical SMILES for [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate is CCc1cc(-n2nc3ccccc3n2)ccc1OC(C)=O.
What is the InChIKey of [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate?
The InChIKey is GGMHITLYUCWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-12-10-13(8-9-16(12)21-11(2)20)19-17-14-6-4-5-7-15(14)18-19/h4-10H,3H2,1-2H3.
What are the key properties of [4-(benzotriazol-2-yl)-2-ethylphenyl] acetate?
[4-(benzotriazol-2-yl)-2-ethylphenyl] acetate has a molecular weight of 281.32 g/mol, XLogP of 2.91, 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-ethylphenyl] acetate is sourced from PubChem (CID 102011487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).