5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole

C13H16N2O — CID 6462574

IUPAC5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole
SMILESCC(C)(C)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C13H16N2O/c1-13(2,3)9-11-14-12(15-16-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHIUROPJQZJETGL-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.33
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole

5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole (PubChem CID 6462574) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole
PubChem CID6462574
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole
SMILESCC(C)(C)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C13H16N2O/c1-13(2,3)9-11-14-12(15-16-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHIUROPJQZJETGL-UHFFFAOYSA-N
XLogP3.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole (CID 6462574) is 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole is CC(C)(C)Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole?
The InChIKey is HIUROPJQZJETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)9-11-14-12(15-16-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole?
5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole has a molecular weight of 216.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 6462574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).