[2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate

C13H6Cl3N3O2 — CID 54404414

IUPAC[2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate
SMILESO=COc1c(Cl)cc(-n2nc3ccc(Cl)cc3n2)cc1Cl
InChIInChI=1S/C13H6Cl3N3O2/c14-7-1-2-11-12(3-7)18-19(17-11)8-4-9(15)13(21-6-20)10(16)5-8/h1-6H
InChIKeyDRUNTKSQKKIMMW-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.92
Rot. Bonds3

About [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate

[2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate (PubChem CID 54404414) has the molecular formula C13H6Cl3N3O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate.

Molecular Properties

Compound Name[2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate
PubChem CID54404414
Molecular FormulaC13H6Cl3N3O2
Molecular Weight342.57 g/mol
Exact Mass340.95
IUPAC Name[2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate
SMILESO=COc1c(Cl)cc(-n2nc3ccc(Cl)cc3n2)cc1Cl
InChIInChI=1S/C13H6Cl3N3O2/c14-7-1-2-11-12(3-7)18-19(17-11)8-4-9(15)13(21-6-20)10(16)5-8/h1-6H
InChIKeyDRUNTKSQKKIMMW-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate?
The IUPAC name of [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate (CID 54404414) is [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate.
What is the SMILES notation for [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate?
The canonical SMILES for [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate is O=COc1c(Cl)cc(-n2nc3ccc(Cl)cc3n2)cc1Cl.
What is the InChIKey of [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate?
The InChIKey is DRUNTKSQKKIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3N3O2/c14-7-1-2-11-12(3-7)18-19(17-11)8-4-9(15)13(21-6-20)10(16)5-8/h1-6H.
What are the key properties of [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate?
[2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate has a molecular weight of 342.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-(5-chlorobenzotriazol-2-yl)phenyl] formate is sourced from PubChem (CID 54404414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).