3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole

C9H13ClN2O — CID 18332312

IUPAC3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole
SMILESClCc1noc(C2CCCCC2)n1
InChIInChI=1S/C9H13ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyNIMUCISAHGYZIW-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.86
Rot. Bonds2

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

3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole (PubChem CID 18332312) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole
PubChem CID18332312
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole
SMILESClCc1noc(C2CCCCC2)n1
InChIInChI=1S/C9H13ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyNIMUCISAHGYZIW-UHFFFAOYSA-N
XLogP2.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexyl-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole (CID 18332312) is 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole is ClCc1noc(C2CCCCC2)n1.
What is the InChIKey of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole?
The InChIKey is NIMUCISAHGYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole?
3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole has a molecular weight of 200.67 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole is sourced from PubChem (CID 18332312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).