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

C8H11ClN2O3 — CID 122163303

IUPAC2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole
SMILESCOC1(c2nnc(CCl)o2)CCOC1
InChIInChI=1S/C8H11ClN2O3/c1-12-8(2-3-13-5-8)7-11-10-6(4-9)14-7/h2-5H2,1H3
InChIKeyKFIMMRPQXRQCLL-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.07
Rot. Bonds3

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

2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole (PubChem CID 122163303) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole
PubChem CID122163303
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole
SMILESCOC1(c2nnc(CCl)o2)CCOC1
InChIInChI=1S/C8H11ClN2O3/c1-12-8(2-3-13-5-8)7-11-10-6(4-9)14-7/h2-5H2,1H3
InChIKeyKFIMMRPQXRQCLL-UHFFFAOYSA-N
XLogP1.07
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.07
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-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole (CID 122163303) is 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole is COC1(c2nnc(CCl)o2)CCOC1.
What is the InChIKey of 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole?
The InChIKey is KFIMMRPQXRQCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c1-12-8(2-3-13-5-8)7-11-10-6(4-9)14-7/h2-5H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole has a molecular weight of 218.64 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-methoxyoxolan-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 122163303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).