2-(oxan-4-ylmethyl)-1,3,4-oxadiazole

C8H12N2O2 — CID 141181283

IUPAC2-(oxan-4-ylmethyl)-1,3,4-oxadiazole
SMILESc1nnc(CC2CCOCC2)o1
InChIInChI=1S/C8H12N2O2/c1-3-11-4-2-7(1)5-8-10-9-6-12-8/h6-7H,1-5H2
InChIKeyCERSPAFSXLADFN-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.04
Rot. Bonds2

About 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole

2-(oxan-4-ylmethyl)-1,3,4-oxadiazole (PubChem CID 141181283) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-1,3,4-oxadiazole
PubChem CID141181283
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(oxan-4-ylmethyl)-1,3,4-oxadiazole
SMILESc1nnc(CC2CCOCC2)o1
InChIInChI=1S/C8H12N2O2/c1-3-11-4-2-7(1)5-8-10-9-6-12-8/h6-7H,1-5H2
InChIKeyCERSPAFSXLADFN-UHFFFAOYSA-N
XLogP1.04
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxybutyl)-1,3,4-oxadiazole
CID 67274851
2-(5-Methoxypentan-2-yl)-1,3,4-oxadiazole
CID 67275545
2-(4-Hexoxybutyl)-1,3,4-oxadiazole
CID 91188996
2-[5-(2-Methylpropoxy)pentan-2-yl]-1,3,4-oxadiazole
CID 91196425
2-Tetrahydro-2H-pyran-4-yl-1,3,4-oxadiazole
CID 99770579
2-Bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole
CID 84706020
2-(Tetrahydro-2H-pyran-3-yl)-1,3,4-oxadiazole
CID 137774957
2-[(Tetrahydro-2H-pyran-3-yl)methyl]-1,3,4-oxadiazole
CID 171373642

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole (CID 141181283) is 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole is c1nnc(CC2CCOCC2)o1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is CERSPAFSXLADFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-11-4-2-7(1)5-8-10-9-6-12-8/h6-7H,1-5H2.
What are the key properties of 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
2-(oxan-4-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 168.20 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 141181283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).