3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole

C7H11ClN2O2 — CID 107939303

IUPAC3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1nc(CCl)no1
InChIInChI=1S/C7H11ClN2O2/c1-2-3-11-5-7-9-6(4-8)10-12-7/h2-5H2,1H3
InChIKeyJYMFLHKHFRSHLJ-UHFFFAOYSA-N
MW190.63 g/mol
LogP1.74
Rot. Bonds5

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

3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole (PubChem CID 107939303) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole
PubChem CID107939303
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1nc(CCl)no1
InChIInChI=1S/C7H11ClN2O2/c1-2-3-11-5-7-9-6(4-8)10-12-7/h2-5H2,1H3
InChIKeyJYMFLHKHFRSHLJ-UHFFFAOYSA-N
XLogP1.74
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-ethyl-1,2,4-oxadiazole
CID 19928671
N-ethyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]ethanamine
CID 62336858
1-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104880073
1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345065
1-methoxy-2-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107940748
[5-(2-propoxyethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660354
5-(chloromethyl)-3-ethyl-1,2,4-oxadiazole
CID 161311247
N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79275524
N-ethyl-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350659
4,4-dimethyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 113496840
5-(piperazin-1-ylmethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 62310459
2-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463108

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole (CID 107939303) is 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole is CCCOCc1nc(CCl)no1.
What is the InChIKey of 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole?
The InChIKey is JYMFLHKHFRSHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2/c1-2-3-11-5-7-9-6(4-8)10-12-7/h2-5H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole has a molecular weight of 190.63 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107939303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).