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

C8H6ClN3O — CID 15133766

IUPAC5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccccn2)no1
InChIInChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2
InChIKeyJMMBCYRZDCWVIB-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.87
Rot. Bonds2

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

5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 15133766) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID15133766
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccccn2)no1
InChIInChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2
InChIKeyJMMBCYRZDCWVIB-UHFFFAOYSA-N
XLogP1.87
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.87
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 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole (CID 15133766) is 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole is ClCc1nc(-c2ccccn2)no1.
What is the InChIKey of 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is JMMBCYRZDCWVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2.
What are the key properties of 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole?
5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 195.61 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 15133766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).