2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one

C12H14N2O3 — CID 104807574

IUPAC2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(-c2occc2C)no1
InChIInChI=1S/C12H14N2O3/c1-4-9(15)8(3)12-13-11(14-17-12)10-7(2)5-6-16-10/h5-6,8H,4H2,1-3H3
InChIKeyLPGJDWQDTYGEQG-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.72
Rot. Bonds4

About 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one

2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 104807574) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID104807574
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(-c2occc2C)no1
InChIInChI=1S/C12H14N2O3/c1-4-9(15)8(3)12-13-11(14-17-12)10-7(2)5-6-16-10/h5-6,8H,4H2,1-3H3
InChIKeyLPGJDWQDTYGEQG-UHFFFAOYSA-N
XLogP2.72
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one with MolForge

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Related Compounds

ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 104798263
(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900335
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561813
ethyl 3-(3-methylfuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 104798232
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-ol
CID 104847382
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
3,3-dimethyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113455522
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 63718735
5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636
4-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 104798239
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66099302
5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797638

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 104807574) is 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(-c2occc2C)no1.
What is the InChIKey of 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is LPGJDWQDTYGEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-9(15)8(3)12-13-11(14-17-12)10-7(2)5-6-16-10/h5-6,8H,4H2,1-3H3.
What are the key properties of 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 234.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 104807574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).