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

C13H21N3O4 — CID 161206790

IUPAC3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one
SMILESCC(C)(C)C1=NOC(=O)C1.CC(C)(C)c1noc(=O)[nH]1
InChIInChI=1S/C7H11NO2.C6H10N2O2/c1-7(2,3)5-4-6(9)10-8-5;1-6(2,3)4-7-5(9)10-8-4/h4H2,1-3H3;1-3H3,(H,7,8,9)
InChIKeyUVRYDYHENIKLFG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.00
Rot. Bonds

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

3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one (PubChem CID 161206790) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one
PubChem CID161206790
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one
SMILESCC(C)(C)C1=NOC(=O)C1.CC(C)(C)c1noc(=O)[nH]1
InChIInChI=1S/C7H11NO2.C6H10N2O2/c1-7(2,3)5-4-6(9)10-8-5;1-6(2,3)4-7-5(9)10-8-4/h4H2,1-3H3;1-3H3,(H,7,8,9)
InChIKeyUVRYDYHENIKLFG-UHFFFAOYSA-N
XLogP2.00
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one
CID 158110699

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one (CID 161206790) is 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one is CC(C)(C)C1=NOC(=O)C1.CC(C)(C)c1noc(=O)[nH]1.
What is the InChIKey of 3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one?
The InChIKey is UVRYDYHENIKLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C6H10N2O2/c1-7(2,3)5-4-6(9)10-8-5;1-6(2,3)4-7-5(9)10-8-4/h4H2,1-3H3;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-oxazol-5-one?
3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 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;3-tert-butyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 161206790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).