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

C10H9ClN2O — CID 736973

IUPAC2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCl)o2)cc1
InChIInChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3
InChIKeyJDAULQMOFMANSL-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.78
Rot. Bonds2

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

2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 736973) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID736973
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCl)o2)cc1
InChIInChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3
InChIKeyJDAULQMOFMANSL-UHFFFAOYSA-N
XLogP2.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.78
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 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 736973) is 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CCl)o2)cc1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is JDAULQMOFMANSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 208.65 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 736973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).