3-tert-butyl-1,2,5-oxadiazole

C6H10N2O — CID 18736799

IUPAC3-tert-butyl-1,2,5-oxadiazole
SMILESCC(C)(C)c1cnon1
InChIInChI=1S/C6H10N2O/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3
InChIKeyLIMCWDBIKVGESP-UHFFFAOYSA-N
MW126.16 g/mol
LogP1.37
Rot. Bonds

About 3-tert-butyl-1,2,5-oxadiazole

3-tert-butyl-1,2,5-oxadiazole (PubChem CID 18736799) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-tert-butyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-1,2,5-oxadiazole
PubChem CID18736799
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name3-tert-butyl-1,2,5-oxadiazole
SMILESCC(C)(C)c1cnon1
InChIInChI=1S/C6H10N2O/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3
InChIKeyLIMCWDBIKVGESP-UHFFFAOYSA-N
XLogP1.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,5-oxadiazole?
The IUPAC name of 3-tert-butyl-1,2,5-oxadiazole (CID 18736799) is 3-tert-butyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-tert-butyl-1,2,5-oxadiazole?
The canonical SMILES for 3-tert-butyl-1,2,5-oxadiazole is CC(C)(C)c1cnon1.
What is the InChIKey of 3-tert-butyl-1,2,5-oxadiazole?
The InChIKey is LIMCWDBIKVGESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3.
What are the key properties of 3-tert-butyl-1,2,5-oxadiazole?
3-tert-butyl-1,2,5-oxadiazole has a molecular weight of 126.16 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,5-oxadiazole is sourced from PubChem (CID 18736799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).