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

C13H13ClN2O — CID 55111257

IUPAC3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole
SMILESClCc1noc(C2CCCc3ccccc32)n1
InChIInChI=1S/C13H13ClN2O/c14-8-12-15-13(17-16-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7-8H2
InChIKeyXJXUPMUKXAWYKP-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.28
Rot. Bonds2

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

3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole (PubChem CID 55111257) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole
PubChem CID55111257
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole
SMILESClCc1noc(C2CCCc3ccccc32)n1
InChIInChI=1S/C13H13ClN2O/c14-8-12-15-13(17-16-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7-8H2
InChIKeyXJXUPMUKXAWYKP-UHFFFAOYSA-N
XLogP3.28
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.28
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 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole (CID 55111257) is 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole is ClCc1noc(C2CCCc3ccccc32)n1.
What is the InChIKey of 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole?
The InChIKey is XJXUPMUKXAWYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-8-12-15-13(17-16-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7-8H2.
What are the key properties of 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole has a molecular weight of 248.71 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 55111257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).