3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride

C13H8ClN3O2 — CID 13000704

IUPAC3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride
SMILESO=C(Cl)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C13H8ClN3O2/c14-13(19)8-5-6-12(18)11(7-8)17-15-9-3-1-2-4-10(9)16-17/h1-7,18H
InChIKeyZYJKBHUASSUFEZ-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.51
Rot. Bonds2

About 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride

3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride (PubChem CID 13000704) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride
PubChem CID13000704
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Name3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride
SMILESO=C(Cl)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C13H8ClN3O2/c14-13(19)8-5-6-12(18)11(7-8)17-15-9-3-1-2-4-10(9)16-17/h1-7,18H
InChIKeyZYJKBHUASSUFEZ-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride?
The IUPAC name of 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride (CID 13000704) is 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride.
What is the SMILES notation for 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride?
The canonical SMILES for 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride is O=C(Cl)c1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride?
The InChIKey is ZYJKBHUASSUFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c14-13(19)8-5-6-12(18)11(7-8)17-15-9-3-1-2-4-10(9)16-17/h1-7,18H.
What are the key properties of 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride?
3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride has a molecular weight of 273.68 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-4-hydroxybenzoyl chloride is sourced from PubChem (CID 13000704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).