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

C10H16N2O2 — CID 79417078

IUPAC4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1nonc1C)C(C)C
InChIInChI=1S/C10H16N2O2/c1-6(2)9(8(4)13)5-10-7(3)11-14-12-10/h6,9H,5H2,1-4H3
InChIKeyKPRIBLGEDYMDQP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.78
Rot. Bonds4

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

4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one (PubChem CID 79417078) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one
PubChem CID79417078
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1nonc1C)C(C)C
InChIInChI=1S/C10H16N2O2/c1-6(2)9(8(4)13)5-10-7(3)11-14-12-10/h6,9H,5H2,1-4H3
InChIKeyKPRIBLGEDYMDQP-UHFFFAOYSA-N
XLogP1.78
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one?
The IUPAC name of 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one (CID 79417078) is 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one is CC(=O)C(Cc1nonc1C)C(C)C.
What is the InChIKey of 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one?
The InChIKey is KPRIBLGEDYMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6(2)9(8(4)13)5-10-7(3)11-14-12-10/h6,9H,5H2,1-4H3.
What are the key properties of 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one?
4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pentan-2-one is sourced from PubChem (CID 79417078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).