3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole

C8H11ClN2O2 — CID 50988922

IUPAC3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESClCc1noc(C2CCOCC2)n1
InChIInChI=1S/C8H11ClN2O2/c9-5-7-10-8(13-11-7)6-1-3-12-4-2-6/h6H,1-5H2
InChIKeySTSMBDHYMUONLN-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.70
Rot. Bonds2

About 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole

3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 50988922) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID50988922
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESClCc1noc(C2CCOCC2)n1
InChIInChI=1S/C8H11ClN2O2/c9-5-7-10-8(13-11-7)6-1-3-12-4-2-6/h6H,1-5H2
InChIKeySTSMBDHYMUONLN-UHFFFAOYSA-N
XLogP1.70
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 50988922) is 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole is ClCc1noc(C2CCOCC2)n1.
What is the InChIKey of 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is STSMBDHYMUONLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c9-5-7-10-8(13-11-7)6-1-3-12-4-2-6/h6H,1-5H2.
What are the key properties of 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 202.64 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 50988922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).