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

C11H9ClN2O2 — CID 178101100

IUPAC5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole
SMILESClCc1nc(-c2cccc3c2COC3)no1
InChIInChI=1S/C11H9ClN2O2/c12-4-10-13-11(14-16-10)8-3-1-2-7-5-15-6-9(7)8/h1-3H,4-6H2
InChIKeyUVGHQJGRFVIMBO-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.51
Rot. Bonds2

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

5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole (PubChem CID 178101100) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole
PubChem CID178101100
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole
SMILESClCc1nc(-c2cccc3c2COC3)no1
InChIInChI=1S/C11H9ClN2O2/c12-4-10-13-11(14-16-10)8-3-1-2-7-5-15-6-9(7)8/h1-3H,4-6H2
InChIKeyUVGHQJGRFVIMBO-UHFFFAOYSA-N
XLogP2.51
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
5-(chloromethyl)-3,4-dihydro-1H-isochromene
CID 124706944
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 137002934
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-amine
CID 65250028
5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole
CID 178101032
5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 145064896
5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole
CID 130900426
5-(chloromethyl)-3-(3-fluoro-2-pyridinyl)-1,2,4-oxadiazole
CID 178101047
5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
CID 137213742
5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole (CID 178101100) is 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole is ClCc1nc(-c2cccc3c2COC3)no1.
What is the InChIKey of 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole?
The InChIKey is UVGHQJGRFVIMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-4-10-13-11(14-16-10)8-3-1-2-7-5-15-6-9(7)8/h1-3H,4-6H2.
What are the key properties of 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole has a molecular weight of 236.66 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 178101100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).