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

C12H14N2O3 — CID 104790942

IUPAC3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1occc1-c1noc(CC(=O)C(C)C)n1
InChIInChI=1S/C12H14N2O3/c1-7(2)10(15)6-11-13-12(14-17-11)9-4-5-16-8(9)3/h4-5,7H,6H2,1-3H3
InChIKeyLQLAKIMZQHOGPY-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.41
Rot. Bonds4

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

3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 104790942) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID104790942
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1occc1-c1noc(CC(=O)C(C)C)n1
InChIInChI=1S/C12H14N2O3/c1-7(2)10(15)6-11-13-12(14-17-11)9-4-5-16-8(9)3/h4-5,7H,6H2,1-3H3
InChIKeyLQLAKIMZQHOGPY-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113453470
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
N-[[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 104788961
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
N-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788968
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104788807
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788840
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790951
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788812
ethyl 4-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 104789036
3-methyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345340

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 104790942) is 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is Cc1occc1-c1noc(CC(=O)C(C)C)n1.
What is the InChIKey of 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is LQLAKIMZQHOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)10(15)6-11-13-12(14-17-11)9-4-5-16-8(9)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 104790942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).