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

C8H6ClN3O — CID 16767832

IUPAC2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cccnc2)o1
InChIInChI=1S/C8H6ClN3O/c9-4-7-11-12-8(13-7)6-2-1-3-10-5-6/h1-3,5H,4H2
InChIKeyHQTGPLTVMBODQM-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.87
Rot. Bonds2

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

2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 16767832) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID16767832
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cccnc2)o1
InChIInChI=1S/C8H6ClN3O/c9-4-7-11-12-8(13-7)6-2-1-3-10-5-6/h1-3,5H,4H2
InChIKeyHQTGPLTVMBODQM-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 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole (CID 16767832) is 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole is ClCc1nnc(-c2cccnc2)o1.
What is the InChIKey of 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is HQTGPLTVMBODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-4-7-11-12-8(13-7)6-2-1-3-10-5-6/h1-3,5H,4H2.
What are the key properties of 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole?
2-(chloromethyl)-5-pyridin-3-yl-1,3,4-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 2-(chloromethyl)-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 16767832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).