4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one

C9H14N2O2 — CID 63346626

IUPAC4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCC(=O)C(c1nc(C)no1)C(C)C
InChIInChI=1S/C9H14N2O2/c1-5(2)8(6(3)12)9-10-7(4)11-13-9/h5,8H,1-4H3
InChIKeyYHHCTZWECGNVCM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.71
Rot. Bonds3

About 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one

4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one (PubChem CID 63346626) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
PubChem CID63346626
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCC(=O)C(c1nc(C)no1)C(C)C
InChIInChI=1S/C9H14N2O2/c1-5(2)8(6(3)12)9-10-7(4)11-13-9/h5,8H,1-4H3
InChIKeyYHHCTZWECGNVCM-UHFFFAOYSA-N
XLogP1.71
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344414
4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116808735
3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 112743797
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79965293
4-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345426
4-methyl-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65402610
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116732654
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate
CID 77230842

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The IUPAC name of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one (CID 63346626) is 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The canonical SMILES for 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one is CC(=O)C(c1nc(C)no1)C(C)C.
What is the InChIKey of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The InChIKey is YHHCTZWECGNVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)8(6(3)12)9-10-7(4)11-13-9/h5,8H,1-4H3.
What are the key properties of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 63346626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).