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

C4H4Cl2N2O — CID 6451206

IUPAC3,5-bis(chloromethyl)-1,2,4-oxadiazole
SMILESClCc1noc(CCl)n1
InChIInChI=1S/C4H4Cl2N2O/c5-1-3-7-4(2-6)9-8-3/h1-2H2
InChIKeyDGVAPROAWBSWQI-UHFFFAOYSA-N
MW166.99 g/mol
LogP1.55
Rot. Bonds2

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

3,5-bis(chloromethyl)-1,2,4-oxadiazole (PubChem CID 6451206) has the molecular formula C4H4Cl2N2O and a molecular weight of 166.99 g/mol. Its IUPAC name is 3,5-bis(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3,5-bis(chloromethyl)-1,2,4-oxadiazole
PubChem CID6451206
Molecular FormulaC4H4Cl2N2O
Molecular Weight166.99 g/mol
Exact Mass165.97
IUPAC Name3,5-bis(chloromethyl)-1,2,4-oxadiazole
SMILESClCc1noc(CCl)n1
InChIInChI=1S/C4H4Cl2N2O/c5-1-3-7-4(2-6)9-8-3/h1-2H2
InChIKeyDGVAPROAWBSWQI-UHFFFAOYSA-N
XLogP1.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.99
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-bis(chloromethyl)-1,2,4-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 3,5-bis(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3,5-bis(chloromethyl)-1,2,4-oxadiazole (CID 6451206) is 3,5-bis(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3,5-bis(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3,5-bis(chloromethyl)-1,2,4-oxadiazole is ClCc1noc(CCl)n1.
What is the InChIKey of 3,5-bis(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is DGVAPROAWBSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2O/c5-1-3-7-4(2-6)9-8-3/h1-2H2.
What are the key properties of 3,5-bis(chloromethyl)-1,2,4-oxadiazole?
3,5-bis(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 166.99 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 6451206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).