2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole

C9H14N2O — CID 46947509

IUPAC2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(C2CC2)o1
InChIInChI=1S/C9H14N2O/c1-9(2,3)8-11-10-7(12-8)6-4-5-6/h6H,4-5H2,1-3H3
InChIKeyDBTXDYPWUIHSET-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.24
Rot. Bonds1

About 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole

2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole (PubChem CID 46947509) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole
PubChem CID46947509
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(C2CC2)o1
InChIInChI=1S/C9H14N2O/c1-9(2,3)8-11-10-7(12-8)6-4-5-6/h6H,4-5H2,1-3H3
InChIKeyDBTXDYPWUIHSET-UHFFFAOYSA-N
XLogP2.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole (CID 46947509) is 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole is CC(C)(C)c1nnc(C2CC2)o1.
What is the InChIKey of 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole?
The InChIKey is DBTXDYPWUIHSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,3)8-11-10-7(12-8)6-4-5-6/h6H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole?
2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole has a molecular weight of 166.22 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-cyclopropyl-1,3,4-oxadiazole is sourced from PubChem (CID 46947509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).