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

C12H9ClN2O — CID 172716072

IUPAC5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole
SMILESClCc1nc(C2C=Cc3ccccc32)no1
InChIInChI=1S/C12H9ClN2O/c13-7-11-14-12(15-16-11)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2
InChIKeyFWNGNRWGQPJSHG-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.97
Rot. Bonds2

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

5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole (PubChem CID 172716072) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole
PubChem CID172716072
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole
SMILESClCc1nc(C2C=Cc3ccccc32)no1
InChIInChI=1S/C12H9ClN2O/c13-7-11-14-12(15-16-11)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2
InChIKeyFWNGNRWGQPJSHG-UHFFFAOYSA-N
XLogP2.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.97
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 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole (CID 172716072) is 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole is ClCc1nc(C2C=Cc3ccccc32)no1.
What is the InChIKey of 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole?
The InChIKey is FWNGNRWGQPJSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c13-7-11-14-12(15-16-11)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2.
What are the key properties of 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole has a molecular weight of 232.67 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1H-inden-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 172716072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).