2H-benzotriazol-5-yl benzoate

C13H9N3O2 — CID 20670774

IUPAC2H-benzotriazol-5-yl benzoate
SMILESO=C(Oc1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C13H9N3O2/c17-13(9-4-2-1-3-5-9)18-10-6-7-11-12(8-10)15-16-14-11/h1-8H,(H,14,15,16)
InChIKeyZLTWWGSSZVRJEG-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.18
Rot. Bonds2

About 2H-benzotriazol-5-yl benzoate

2H-benzotriazol-5-yl benzoate (PubChem CID 20670774) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl benzoate.

Molecular Properties

Compound Name2H-benzotriazol-5-yl benzoate
PubChem CID20670774
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name2H-benzotriazol-5-yl benzoate
SMILESO=C(Oc1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C13H9N3O2/c17-13(9-4-2-1-3-5-9)18-10-6-7-11-12(8-10)15-16-14-11/h1-8H,(H,14,15,16)
InChIKeyZLTWWGSSZVRJEG-UHFFFAOYSA-N
XLogP2.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-benzotriazol-5-yl propanoate
CID 175838665
bis(2H-benzotriazol-5-yl) decanedioate
CID 134605759
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
9H-carbazol-3-yl benzoate
CID 142723701
[4-fluoro-3-(fluoromethyl)phenyl] benzoate
CID 165144125
methyl 2H-benzotriazole-5-carboxylate
CID 6409672

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl benzoate?
The IUPAC name of 2H-benzotriazol-5-yl benzoate (CID 20670774) is 2H-benzotriazol-5-yl benzoate.
What is the SMILES notation for 2H-benzotriazol-5-yl benzoate?
The canonical SMILES for 2H-benzotriazol-5-yl benzoate is O=C(Oc1ccc2n[nH]nc2c1)c1ccccc1.
What is the InChIKey of 2H-benzotriazol-5-yl benzoate?
The InChIKey is ZLTWWGSSZVRJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-13(9-4-2-1-3-5-9)18-10-6-7-11-12(8-10)15-16-14-11/h1-8H,(H,14,15,16).
What are the key properties of 2H-benzotriazol-5-yl benzoate?
2H-benzotriazol-5-yl benzoate has a molecular weight of 239.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl benzoate is sourced from PubChem (CID 20670774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).