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

C15H13N3O2 — CID 702159

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C15H13N3O2/c1-10-7-8-15(20-11(2)19)14(9-10)18-16-12-5-3-4-6-13(12)17-18/h3-9H,1-2H3
InChIKeyVWVPMNQXGPQPNV-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds2

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

[2-(benzotriazol-2-yl)-4-methylphenyl] acetate (PubChem CID 702159) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] acetate
PubChem CID702159
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C15H13N3O2/c1-10-7-8-15(20-11(2)19)14(9-10)18-16-12-5-3-4-6-13(12)17-18/h3-9H,1-2H3
InChIKeyVWVPMNQXGPQPNV-UHFFFAOYSA-N
XLogP2.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.65
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 [2-(benzotriazol-2-yl)-4-methylphenyl] acetate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] acetate (CID 702159) is [2-(benzotriazol-2-yl)-4-methylphenyl] acetate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] acetate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] acetate?
The InChIKey is VWVPMNQXGPQPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-7-8-15(20-11(2)19)14(9-10)18-16-12-5-3-4-6-13(12)17-18/h3-9H,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] acetate?
[2-(benzotriazol-2-yl)-4-methylphenyl] acetate has a molecular weight of 267.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] acetate is sourced from PubChem (CID 702159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).