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

C11H9ClN2O3 — CID 5190640

IUPAC2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
SMILESClCc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C11H9ClN2O3/c12-5-10-13-14-11(17-10)9-6-15-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2
InChIKeyZEFCHDBLDYNPBT-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.32
Rot. Bonds2

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

2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole (PubChem CID 5190640) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
PubChem CID5190640
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
SMILESClCc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C11H9ClN2O3/c12-5-10-13-14-11(17-10)9-6-15-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2
InChIKeyZEFCHDBLDYNPBT-UHFFFAOYSA-N
XLogP2.32
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole (CID 5190640) is 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole is ClCc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
The InChIKey is ZEFCHDBLDYNPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-5-10-13-14-11(17-10)9-6-15-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6H2.
What are the key properties of 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole has a molecular weight of 252.66 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 5190640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).