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

C15H16N2O3 — CID 65404496

IUPAC3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCOc3ccccc32)no1
InChIInChI=1S/C15H16N2O3/c1-9(10(2)18)15-16-14(17-20-15)12-7-8-19-13-6-4-3-5-11(12)13/h3-6,9,12H,7-8H2,1-2H3
InChIKeyWKTXWPUDUORMQC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.68
Rot. Bonds3

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

3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65404496) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65404496
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCOc3ccccc32)no1
InChIInChI=1S/C15H16N2O3/c1-9(10(2)18)15-16-14(17-20-15)12-7-8-19-13-6-4-3-5-11(12)13/h3-6,9,12H,7-8H2,1-2H3
InChIKeyWKTXWPUDUORMQC-UHFFFAOYSA-N
XLogP2.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404693
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 65415516
methyl 2-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474215
3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65405863
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 65414507
2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81065351
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 65405099
2-(3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 65408494
2-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 65414307
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 102660966

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65404496) is 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(C2CCOc3ccccc32)no1.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is WKTXWPUDUORMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(10(2)18)15-16-14(17-20-15)12-7-8-19-13-6-4-3-5-11(12)13/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 272.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65404496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).