5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole

C13H13ClN2O — CID 65415290

IUPAC5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(C2Cc3ccccc3C2)no1
InChIInChI=1S/C13H13ClN2O/c1-8(14)13-15-12(16-17-13)11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7H2,1H3
InChIKeyYCYGIRMPHLEOAR-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.25
Rot. Bonds2

About 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole

5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole (PubChem CID 65415290) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole
PubChem CID65415290
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(C2Cc3ccccc3C2)no1
InChIInChI=1S/C13H13ClN2O/c1-8(14)13-15-12(16-17-13)11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7H2,1H3
InChIKeyYCYGIRMPHLEOAR-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 65415723
3-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 65403344
(1S)-1-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104881220
3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65405863
4-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65404119
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
2-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65406251
1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 65412686
N-cyclopropyl-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-amine
CID 65405431
(1R)-1-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565401
2-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 65415533
(1S)-1-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145003

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole (CID 65415290) is 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole is CC(Cl)c1nc(C2Cc3ccccc3C2)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole?
The InChIKey is YCYGIRMPHLEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8(14)13-15-12(16-17-13)11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole has a molecular weight of 248.71 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 65415290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).