5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole

C9H13ClN2O2 — CID 116701136

IUPAC5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(C(C)Cl)n2)CCC1
InChIInChI=1S/C9H13ClN2O2/c1-6(10)7-11-8(12-14-7)9(13-2)4-3-5-9/h6H,3-5H2,1-2H3
InChIKeyCBGOMHRIBYWOQA-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.39
Rot. Bonds3

About 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole

5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole (PubChem CID 116701136) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole
PubChem CID116701136
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(C(C)Cl)n2)CCC1
InChIInChI=1S/C9H13ClN2O2/c1-6(10)7-11-8(12-14-7)9(13-2)4-3-5-9/h6H,3-5H2,1-2H3
InChIKeyCBGOMHRIBYWOQA-UHFFFAOYSA-N
XLogP2.39
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
CID 116740050
1-amino-1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116701498
cyclopropyl-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 116701306
2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116701374
(1S)-1-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899668
1-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116741786
2-methoxy-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109357
1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]but-3-yn-1-amine
CID 116701304
(S)-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898800
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899927
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106526776
ethyl 2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116704706

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole (CID 116701136) is 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole is COC1(c2noc(C(C)Cl)n2)CCC1.
What is the InChIKey of 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole?
The InChIKey is CBGOMHRIBYWOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(10)7-11-8(12-14-7)9(13-2)4-3-5-9/h6H,3-5H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole has a molecular weight of 216.67 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116701136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).