2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole

C4H2Cl4N2O — CID 23462322

IUPAC2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole
SMILESClCc1nnc(C(Cl)(Cl)Cl)o1
InChIInChI=1S/C4H2Cl4N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2
InChIKeyVKKWODNDTUAYGS-UHFFFAOYSA-N
MW235.88 g/mol
LogP2.64
Rot. Bonds1

About 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole (PubChem CID 23462322) has the molecular formula C4H2Cl4N2O and a molecular weight of 235.88 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole
PubChem CID23462322
Molecular FormulaC4H2Cl4N2O
Molecular Weight235.88 g/mol
Exact Mass233.89
IUPAC Name2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole
SMILESClCc1nnc(C(Cl)(Cl)Cl)o1
InChIInChI=1S/C4H2Cl4N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2
InChIKeyVKKWODNDTUAYGS-UHFFFAOYSA-N
XLogP2.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.88
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole (CID 23462322) is 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole is ClCc1nnc(C(Cl)(Cl)Cl)o1.
What is the InChIKey of 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole?
The InChIKey is VKKWODNDTUAYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl4N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2.
What are the key properties of 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole has a molecular weight of 235.88 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(trichloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23462322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).