4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde

C15H22N2O2 — CID 154683439

IUPAC4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCC(C)(C)c1nc(C23CCC(C=O)(CC2)CC3)no1
InChIInChI=1S/C15H22N2O2/c1-13(2,3)12-16-11(17-19-12)15-7-4-14(10-18,5-8-15)6-9-15/h10H,4-9H2,1-3H3
InChIKeyISPWSFBVIYRDFY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.16
Rot. Bonds2

About 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde

4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde (PubChem CID 154683439) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde
PubChem CID154683439
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde
SMILESCC(C)(C)c1nc(C23CCC(C=O)(CC2)CC3)no1
InChIInChI=1S/C15H22N2O2/c1-13(2,3)12-16-11(17-19-12)15-7-4-14(10-18,5-8-15)6-9-15/h10H,4-9H2,1-3H3
InChIKeyISPWSFBVIYRDFY-UHFFFAOYSA-N
XLogP3.16
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
The IUPAC name of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde (CID 154683439) is 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde.
What is the SMILES notation for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
The canonical SMILES for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde is CC(C)(C)c1nc(C23CCC(C=O)(CC2)CC3)no1.
What is the InChIKey of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
The InChIKey is ISPWSFBVIYRDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-13(2,3)12-16-11(17-19-12)15-7-4-14(10-18,5-8-15)6-9-15/h10H,4-9H2,1-3H3.
What are the key properties of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde?
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde has a molecular weight of 262.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)bicyclo[2.2.2]octane-1-carbaldehyde is sourced from PubChem (CID 154683439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).