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

C13H16N2O3 — CID 113453470

IUPAC3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1occc1-c1noc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12-14-11(18-15-12)7-10(16)13(2,3)4/h5-6H,7H2,1-4H3
InChIKeyDHXJGHROTGOCOF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.80
Rot. Bonds3

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

3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 113453470) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID113453470
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1occc1-c1noc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12-14-11(18-15-12)7-10(16)13(2,3)4/h5-6H,7H2,1-4H3
InChIKeyDHXJGHROTGOCOF-UHFFFAOYSA-N
XLogP2.80
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790942
3,3-dimethyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113455522
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
N-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788968
N-[[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 104788961
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788840
N-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104788975
1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790951
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104788807
N-ethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 104790991
4-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 61339932
4-[3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
CID 104788856

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 113453470) is 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is Cc1occc1-c1noc(CC(=O)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is DHXJGHROTGOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12-14-11(18-15-12)7-10(16)13(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 113453470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).