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

C8H12N2O2 — CID 12955453

IUPAC1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one
SMILESCC(=O)Cc1noc(C(C)C)n1
InChIInChI=1S/C8H12N2O2/c1-5(2)8-9-7(10-12-8)4-6(3)11/h5H,4H2,1-3H3
InChIKeyPMRSBIVLUVIROJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.32
Rot. Bonds3

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

1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one (PubChem CID 12955453) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one
PubChem CID12955453
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one
SMILESCC(=O)Cc1noc(C(C)C)n1
InChIInChI=1S/C8H12N2O2/c1-5(2)8-9-7(10-12-8)4-6(3)11/h5H,4H2,1-3H3
InChIKeyPMRSBIVLUVIROJ-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one?
The IUPAC name of 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one (CID 12955453) is 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one?
The canonical SMILES for 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one is CC(=O)Cc1noc(C(C)C)n1.
What is the InChIKey of 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one?
The InChIKey is PMRSBIVLUVIROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)8-9-7(10-12-8)4-6(3)11/h5H,4H2,1-3H3.
What are the key properties of 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one?
1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one has a molecular weight of 168.20 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-one is sourced from PubChem (CID 12955453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).