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

C8H12N2O2 — CID 15582700

IUPAC3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one
SMILESCc1nnc(CC(=O)C(C)C)o1
InChIInChI=1S/C8H12N2O2/c1-5(2)7(11)4-8-10-9-6(3)12-8/h5H,4H2,1-3H3
InChIKeyXYVONIOMDJQDKL-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.15
Rot. Bonds3

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

3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one (PubChem CID 15582700) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one
PubChem CID15582700
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one
SMILESCc1nnc(CC(=O)C(C)C)o1
InChIInChI=1S/C8H12N2O2/c1-5(2)7(11)4-8-10-9-6(3)12-8/h5H,4H2,1-3H3
InChIKeyXYVONIOMDJQDKL-UHFFFAOYSA-N
XLogP1.15
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one (CID 15582700) is 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one is Cc1nnc(CC(=O)C(C)C)o1.
What is the InChIKey of 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one?
The InChIKey is XYVONIOMDJQDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)7(11)4-8-10-9-6(3)12-8/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one?
3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one has a molecular weight of 168.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one is sourced from PubChem (CID 15582700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).