3-tert-butyl-4H-1,2,4-oxadiazol-5-one

C12H20N4O4 — CID 159581438

IUPAC3-tert-butyl-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)c1noc(=O)[nH]1.CC(C)(C)c1noc(=O)[nH]1
InChIInChI=1S/2C6H10N2O2/c2*1-6(2,3)4-7-5(9)10-8-4/h2*1-3H3,(H,7,8,9)
InChIKeyMJBKWMFEAKRDLR-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.32
Rot. Bonds

About 3-tert-butyl-4H-1,2,4-oxadiazol-5-one

3-tert-butyl-4H-1,2,4-oxadiazol-5-one (PubChem CID 159581438) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-tert-butyl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4H-1,2,4-oxadiazol-5-one
PubChem CID159581438
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-tert-butyl-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)c1noc(=O)[nH]1.CC(C)(C)c1noc(=O)[nH]1
InChIInChI=1S/2C6H10N2O2/c2*1-6(2,3)4-7-5(9)10-8-4/h2*1-3H3,(H,7,8,9)
InChIKeyMJBKWMFEAKRDLR-UHFFFAOYSA-N
XLogP1.32
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one (CID 159581438) is 3-tert-butyl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-tert-butyl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-tert-butyl-4H-1,2,4-oxadiazol-5-one is CC(C)(C)c1noc(=O)[nH]1.CC(C)(C)c1noc(=O)[nH]1.
What is the InChIKey of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MJBKWMFEAKRDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2O2/c2*1-6(2,3)4-7-5(9)10-8-4/h2*1-3H3,(H,7,8,9).
What are the key properties of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one?
3-tert-butyl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 284.32 g/mol, XLogP of 1.32, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159581438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).