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

C12H11ClN2O3 — CID 65353525

IUPAC5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C12H11ClN2O3/c1-7(13)12-14-11(15-18-12)10-6-16-8-4-2-3-5-9(8)17-10/h2-5,7,10H,6H2,1H3
InChIKeyHRMQOJQRGPCUMG-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.88
Rot. Bonds2

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

5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole (PubChem CID 65353525) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
PubChem CID65353525
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C12H11ClN2O3/c1-7(13)12-14-11(15-18-12)10-6-16-8-4-2-3-5-9(8)17-10/h2-5,7,10H,6H2,1H3
InChIKeyHRMQOJQRGPCUMG-UHFFFAOYSA-N
XLogP2.88
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propan-2-ylpyrimidine
CID 65350725
5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole
CID 65415290
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81164247
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97330359
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 65352023
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
(1R)-1-[3-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565525
1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 65351695

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole (CID 65353525) is 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole is CC(Cl)c1nc(C2COc3ccccc3O2)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole?
The InChIKey is HRMQOJQRGPCUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7(13)12-14-11(15-18-12)10-6-16-8-4-2-3-5-9(8)17-10/h2-5,7,10H,6H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole has a molecular weight of 266.68 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 65353525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).