2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole

C13H14N2O2 — CID 174590689

IUPAC2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole
SMILESC=CCOc1c(C)cc(-c2nnco2)cc1C
InChIInChI=1S/C13H14N2O2/c1-4-5-16-12-9(2)6-11(7-10(12)3)13-15-14-8-17-13/h4,6-8H,1,5H2,2-3H3
InChIKeyZOQFOYTWIDWUEN-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.92
Rot. Bonds4

About 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole

2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole (PubChem CID 174590689) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole
PubChem CID174590689
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole
SMILESC=CCOc1c(C)cc(-c2nnco2)cc1C
InChIInChI=1S/C13H14N2O2/c1-4-5-16-12-9(2)6-11(7-10(12)3)13-15-14-8-17-13/h4,6-8H,1,5H2,2-3H3
InChIKeyZOQFOYTWIDWUEN-UHFFFAOYSA-N
XLogP2.92
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-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-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole (CID 174590689) is 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole is C=CCOc1c(C)cc(-c2nnco2)cc1C.
What is the InChIKey of 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ZOQFOYTWIDWUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-4-5-16-12-9(2)6-11(7-10(12)3)13-15-14-8-17-13/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole?
2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 230.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-prop-2-enoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 174590689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).