5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole

C10H10ClN3O — CID 130900426

IUPAC5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1cc(C)c(-c2noc(CCl)n2)cn1
InChIInChI=1S/C10H10ClN3O/c1-6-3-7(2)12-5-8(6)10-13-9(4-11)15-14-10/h3,5H,4H2,1-2H3
InChIKeyVTXBJZNDBQMXJJ-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.49
Rot. Bonds2

About 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 130900426) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID130900426
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1cc(C)c(-c2noc(CCl)n2)cn1
InChIInChI=1S/C10H10ClN3O/c1-6-3-7(2)12-5-8(6)10-13-9(4-11)15-14-10/h3,5H,4H2,1-2H3
InChIKeyVTXBJZNDBQMXJJ-UHFFFAOYSA-N
XLogP2.49
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.49
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-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole (CID 130900426) is 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole is Cc1cc(C)c(-c2noc(CCl)n2)cn1.
What is the InChIKey of 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is VTXBJZNDBQMXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-6-3-7(2)12-5-8(6)10-13-9(4-11)15-14-10/h3,5H,4H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 223.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 130900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).