5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole

C8H7ClN2O2 — CID 71364887

IUPAC5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole
SMILESClCc1nc(Cc2ccco2)no1
InChIInChI=1S/C8H7ClN2O2/c9-5-8-10-7(11-13-8)4-6-2-1-3-12-6/h1-3H,4-5H2
InChIKeyWFAVNUIQAHGKEP-UHFFFAOYSA-N
MW198.61 g/mol
LogP1.99
Rot. Bonds3

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

5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 71364887) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID71364887
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole
SMILESClCc1nc(Cc2ccco2)no1
InChIInChI=1S/C8H7ClN2O2/c9-5-8-10-7(11-13-8)4-6-2-1-3-12-6/h1-3H,4-5H2
InChIKeyWFAVNUIQAHGKEP-UHFFFAOYSA-N
XLogP1.99
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 51.99
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-(furan-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole (CID 71364887) is 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole is ClCc1nc(Cc2ccco2)no1.
What is the InChIKey of 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is WFAVNUIQAHGKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2/c9-5-8-10-7(11-13-8)4-6-2-1-3-12-6/h1-3H,4-5H2.
What are the key properties of 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 198.61 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(furan-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71364887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).