3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole

C9H13ClN2O — CID 107002021

IUPAC3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(C2CC2(C)C)n1
InChIInChI=1S/C9H13ClN2O/c1-5(10)7-11-8(13-12-7)6-4-9(6,2)3/h5-6H,4H2,1-3H3
InChIKeyGWTCPKHHRBJMFB-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.88
Rot. Bonds2

About 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole

3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole (PubChem CID 107002021) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
PubChem CID107002021
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(C2CC2(C)C)n1
InChIInChI=1S/C9H13ClN2O/c1-5(10)7-11-8(13-12-7)6-4-9(6,2)3/h5-6H,4H2,1-3H3
InChIKeyGWTCPKHHRBJMFB-UHFFFAOYSA-N
XLogP2.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-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-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole (CID 107002021) is 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole is CC(Cl)c1noc(C2CC2(C)C)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The InChIKey is GWTCPKHHRBJMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-5(10)7-11-8(13-12-7)6-4-9(6,2)3/h5-6H,4H2,1-3H3.
What are the key properties of 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole has a molecular weight of 200.67 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107002021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).