3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole

C7H11ClN2O — CID 16792072

IUPAC3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CCl)n1
InChIInChI=1S/C7H11ClN2O/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3
InChIKeyFLQGSJGVOCVQJM-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.11
Rot. Bonds1

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

3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole (PubChem CID 16792072) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole
PubChem CID16792072
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CCl)n1
InChIInChI=1S/C7H11ClN2O/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3
InChIKeyFLQGSJGVOCVQJM-UHFFFAOYSA-N
XLogP2.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-(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-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole (CID 16792072) is 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(CCl)n1.
What is the InChIKey of 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is FLQGSJGVOCVQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 174.63 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16792072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).