1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C14H14N2O4 — CID 65351994

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H14N2O4/c1-2-9(17)7-13-15-14(16-20-13)12-8-18-10-5-3-4-6-11(10)19-12/h3-6,12H,2,7-8H2,1H3
InChIKeyZNLYRXNOSRXLMY-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.10
Rot. Bonds4

About 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65351994) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65351994
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H14N2O4/c1-2-9(17)7-13-15-14(16-20-13)12-8-18-10-5-3-4-6-11(10)19-12/h3-6,12H,2,7-8H2,1H3
InChIKeyZNLYRXNOSRXLMY-UHFFFAOYSA-N
XLogP2.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one with MolForge

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Related Compounds

4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 63346866
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2H-triazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 138013571
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379720
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
5-amino-1-[[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carbonitrile
CID 167867410
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
CID 167803822
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97330359

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65351994) is 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(C2COc3ccccc3O2)no1.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is ZNLYRXNOSRXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-9(17)7-13-15-14(16-20-13)12-8-18-10-5-3-4-6-11(10)19-12/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 274.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65351994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).