3-propan-2-yl-4H-1,2,4-oxadiazol-5-one

C5H8N2O2 — CID 135581431

IUPAC3-propan-2-yl-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)[nH]1
InChIInChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)
InChIKeyMSHWTKGAZGNGGH-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.49
Rot. Bonds1

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

3-propan-2-yl-4H-1,2,4-oxadiazol-5-one (PubChem CID 135581431) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-propan-2-yl-4H-1,2,4-oxadiazol-5-one
PubChem CID135581431
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name3-propan-2-yl-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)[nH]1
InChIInChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)
InChIKeyMSHWTKGAZGNGGH-UHFFFAOYSA-N
XLogP0.49
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one (CID 135581431) is 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one is CC(C)c1noc(=O)[nH]1.
What is the InChIKey of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MSHWTKGAZGNGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8).
What are the key properties of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
3-propan-2-yl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 128.13 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135581431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).