1-(oxadiazol-4-yl)ethanone

C4H4N2O2 — CID 174249984

IUPAC1-(oxadiazol-4-yl)ethanone
SMILESCC(=O)c1conn1
InChIInChI=1S/C4H4N2O2/c1-3(7)4-2-8-6-5-4/h2H,1H3
InChIKeyNEFRWAOUSWZRDF-UHFFFAOYSA-N
MW112.09 g/mol
LogP0.27
Rot. Bonds1

About 1-(oxadiazol-4-yl)ethanone

1-(oxadiazol-4-yl)ethanone (PubChem CID 174249984) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 1-(oxadiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(oxadiazol-4-yl)ethanone
PubChem CID174249984
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name1-(oxadiazol-4-yl)ethanone
SMILESCC(=O)c1conn1
InChIInChI=1S/C4H4N2O2/c1-3(7)4-2-8-6-5-4/h2H,1H3
InChIKeyNEFRWAOUSWZRDF-UHFFFAOYSA-N
XLogP0.27
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxadiazol-4-yl)ethanone?
The IUPAC name of 1-(oxadiazol-4-yl)ethanone (CID 174249984) is 1-(oxadiazol-4-yl)ethanone.
What is the SMILES notation for 1-(oxadiazol-4-yl)ethanone?
The canonical SMILES for 1-(oxadiazol-4-yl)ethanone is CC(=O)c1conn1.
What is the InChIKey of 1-(oxadiazol-4-yl)ethanone?
The InChIKey is NEFRWAOUSWZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2/c1-3(7)4-2-8-6-5-4/h2H,1H3.
What are the key properties of 1-(oxadiazol-4-yl)ethanone?
1-(oxadiazol-4-yl)ethanone has a molecular weight of 112.09 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxadiazol-4-yl)ethanone is sourced from PubChem (CID 174249984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).