5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole

C9H13ClN2O2 — CID 116701127

IUPAC5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole
SMILESCOC(c1noc(CCCl)n1)C1CC1
InChIInChI=1S/C9H13ClN2O2/c1-13-8(6-2-3-6)9-11-7(4-5-10)14-12-9/h6,8H,2-5H2,1H3
InChIKeyPFWKEIOTFOELCP-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.95
Rot. Bonds5

About 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole

5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole (PubChem CID 116701127) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole
PubChem CID116701127
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole
SMILESCOC(c1noc(CCCl)n1)C1CC1
InChIInChI=1S/C9H13ClN2O2/c1-13-8(6-2-3-6)9-11-7(4-5-10)14-12-9/h6,8H,2-5H2,1H3
InChIKeyPFWKEIOTFOELCP-UHFFFAOYSA-N
XLogP1.95
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.95
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

4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 116703444
2-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 116743511
2-[[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116703530
3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743468
N-[3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propyl]aniline
CID 116703413
1-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 116732892
3-[cyclohexyl(methoxy)methyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 116743400
3-[cyclopropyl(methoxy)methyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 116703367
1-cyclopentyl-2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 116733432
3-[cyclopropyl(methoxy)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 116730884
N-[2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 116703766
N-[[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 116743473

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole (CID 116701127) is 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole is COC(c1noc(CCCl)n1)C1CC1.
What is the InChIKey of 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is PFWKEIOTFOELCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-13-8(6-2-3-6)9-11-7(4-5-10)14-12-9/h6,8H,2-5H2,1H3.
What are the key properties of 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 216.67 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 116701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).