[2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate

C16H15N3O3 — CID 14418978

IUPAC[2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)O)cc1-n1nc2ccccc2n1
InChIInChI=1S/C16H15N3O3/c1-10(20)12-7-8-16(22-11(2)21)15(9-12)19-17-13-5-3-4-6-14(13)18-19/h3-10,20H,1-2H3
InChIKeyDWNANCNZTZNDMR-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.40
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate

[2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate (PubChem CID 14418978) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate
PubChem CID14418978
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)O)cc1-n1nc2ccccc2n1
InChIInChI=1S/C16H15N3O3/c1-10(20)12-7-8-16(22-11(2)21)15(9-12)19-17-13-5-3-4-6-14(13)18-19/h3-10,20H,1-2H3
InChIKeyDWNANCNZTZNDMR-UHFFFAOYSA-N
XLogP2.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate (CID 14418978) is [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate is CC(=O)Oc1ccc(C(C)O)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate?
The InChIKey is DWNANCNZTZNDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10(20)12-7-8-16(22-11(2)21)15(9-12)19-17-13-5-3-4-6-14(13)18-19/h3-10,20H,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate?
[2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate has a molecular weight of 297.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-(1-hydroxyethyl)phenyl] acetate is sourced from PubChem (CID 14418978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).