5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole

C13H20N2O — CID 102559233

IUPAC5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2C3CCCCC32)n1
InChIInChI=1S/C13H20N2O/c1-13(2,3)12-14-11(16-15-12)10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3
InChIKeyANNKPCGMSFVGSO-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.27
Rot. Bonds1

About 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole

5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole (PubChem CID 102559233) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole
PubChem CID102559233
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C2C3CCCCC32)n1
InChIInChI=1S/C13H20N2O/c1-13(2,3)12-14-11(16-15-12)10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3
InChIKeyANNKPCGMSFVGSO-UHFFFAOYSA-N
XLogP3.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole (CID 102559233) is 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole is CC(C)(C)c1noc(C2C3CCCCC32)n1.
What is the InChIKey of 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole?
The InChIKey is ANNKPCGMSFVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2,3)12-14-11(16-15-12)10-8-6-4-5-7-9(8)10/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole?
5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole has a molecular weight of 220.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 102559233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).