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

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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).