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

C9H14ClN3O — CID 106956285

IUPAC2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCC1CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C9H14ClN3O/c1-7-2-4-13(5-3-7)9-12-11-8(6-10)14-9/h7H,2-6H2,1H3
InChIKeyXWYYTJSWZGUOQB-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.04
Rot. Bonds2

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

2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole (PubChem CID 106956285) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole
PubChem CID106956285
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole
SMILESCC1CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C9H14ClN3O/c1-7-2-4-13(5-3-7)9-12-11-8(6-10)14-9/h7H,2-6H2,1H3
InChIKeyXWYYTJSWZGUOQB-UHFFFAOYSA-N
XLogP2.04
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.04
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 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole (CID 106956285) is 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole is CC1CCN(c2nnc(CCl)o2)CC1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
The InChIKey is XWYYTJSWZGUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-7-2-4-13(5-3-7)9-12-11-8(6-10)14-9/h7H,2-6H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole has a molecular weight of 215.68 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106956285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).