3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole

C11H13I2N3O2 — CID 70951645

IUPAC3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2noc(C(C)(I)I)n2)on1
InChIInChI=1S/C11H13I2N3O2/c1-10(2,3)7-5-6(17-15-7)8-14-9(18-16-8)11(4,12)13/h5H,1-4H3
InChIKeyCVEMDXSQBLRZAP-UHFFFAOYSA-N
MW473.05 g/mol
LogP4.06
Rot. Bonds2

About 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole

3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole (PubChem CID 70951645) has the molecular formula C11H13I2N3O2 and a molecular weight of 473.05 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole
PubChem CID70951645
Molecular FormulaC11H13I2N3O2
Molecular Weight473.05 g/mol
Exact Mass472.91
IUPAC Name3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2noc(C(C)(I)I)n2)on1
InChIInChI=1S/C11H13I2N3O2/c1-10(2,3)7-5-6(17-15-7)8-14-9(18-16-8)11(4,12)13/h5H,1-4H3
InChIKeyCVEMDXSQBLRZAP-UHFFFAOYSA-N
XLogP4.06
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.05
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole (CID 70951645) is 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole is CC(C)(C)c1cc(-c2noc(C(C)(I)I)n2)on1.
What is the InChIKey of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole?
The InChIKey is CVEMDXSQBLRZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13I2N3O2/c1-10(2,3)7-5-6(17-15-7)8-14-9(18-16-8)11(4,12)13/h5H,1-4H3.
What are the key properties of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole?
3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole has a molecular weight of 473.05 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 70951645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).