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

C8H14N2O2 — CID 58578315

IUPAC3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)n1C(C)C
InChIInChI=1S/C8H14N2O2/c1-5(2)7-9-12-8(11)10(7)6(3)4/h5-6H,1-4H3
InChIKeyFSTPWJGBYOKERW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.54
Rot. Bonds2

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

3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one (PubChem CID 58578315) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one
PubChem CID58578315
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)n1C(C)C
InChIInChI=1S/C8H14N2O2/c1-5(2)7-9-12-8(11)10(7)6(3)4/h5-6H,1-4H3
InChIKeyFSTPWJGBYOKERW-UHFFFAOYSA-N
XLogP1.54
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one (CID 58578315) is 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one is CC(C)c1noc(=O)n1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one?
The InChIKey is FSTPWJGBYOKERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5(2)7-9-12-8(11)10(7)6(3)4/h5-6H,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one?
3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58578315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).