ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one

C13H18N2O2 — CID 177334069

IUPACethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCC.CC(C)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C11H12N2O2.C2H6/c1-7(2)8-3-5-9(6-4-8)10-12-11(14)15-13-10;1-2/h3-7H,1-2H3,(H,12,13,14);1-2H3
InChIKeyPXJPKUQCFSOMLY-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.18
Rot. Bonds2

About ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one

ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 177334069) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Nameethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID177334069
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCC.CC(C)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C11H12N2O2.C2H6/c1-7(2)8-3-5-9(6-4-8)10-12-11(14)15-13-10;1-2/h3-7H,1-2H3,(H,12,13,14);1-2H3
InChIKeyPXJPKUQCFSOMLY-UHFFFAOYSA-N
XLogP3.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-propan-2-ylpyrazolidine-3-carboxamide
CID 137270830
3-(1,3-dimethylindol-5-yl)-4H-1,2,4-oxadiazol-5-one
CID 166734667
3-(3-chloro-2-fluoro-6-methylphenyl)-4H-1,2,4-oxadiazol-5-one;ethane
CID 169269434
2-(4-propan-2-ylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941403
3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
CID 82520471
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338
3-methyl-5-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbaldehyde
CID 82128384
3-(4-propan-2-ylphenyl)-1,2-oxazole-5-carbaldehyde
CID 82126942
[2-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]methanol
CID 63108253
2,5-dimethyl-4-(4-propan-2-ylphenyl)-1H-pyrimidin-6-one
CID 136955548
[5-methyl-2-(4-propan-2-ylphenyl)-1H-imidazol-4-yl]methanamine
CID 82288528
3-(3-chloro-2-fluorophenyl)-4H-1,2,4-oxadiazol-5-one
CID 136987490

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one (CID 177334069) is ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one is CC.CC(C)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PXJPKUQCFSOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C2H6/c1-7(2)8-3-5-9(6-4-8)10-12-11(14)15-13-10;1-2/h3-7H,1-2H3,(H,12,13,14);1-2H3.
What are the key properties of ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 234.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177334069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).