3-acetyl-4H-1,2-oxazol-5-one

C5H5NO3 — CID 83856570

IUPAC3-acetyl-4H-1,2-oxazol-5-one
SMILESCC(=O)C1=NOC(=O)C1
InChIInChI=1S/C5H5NO3/c1-3(7)4-2-5(8)9-6-4/h2H2,1H3
InChIKeyKHSPLJDCPAKJRE-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.12
Rot. Bonds1

About 3-acetyl-4H-1,2-oxazol-5-one

3-acetyl-4H-1,2-oxazol-5-one (PubChem CID 83856570) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is 3-acetyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-acetyl-4H-1,2-oxazol-5-one
PubChem CID83856570
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name3-acetyl-4H-1,2-oxazol-5-one
SMILESCC(=O)C1=NOC(=O)C1
InChIInChI=1S/C5H5NO3/c1-3(7)4-2-5(8)9-6-4/h2H2,1H3
InChIKeyKHSPLJDCPAKJRE-UHFFFAOYSA-N
XLogP-0.12
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 143618113
1-(5,5-dimethyl-4H-1,2-oxazol-3-yl)ethanone
CID 144552599
3-(1-ethylcyclopropyl)-4H-1,2-oxazol-5-one
CID 45099055
1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 102418662
3-cyclopentyl-4H-1,2-oxazol-5-one
CID 45099073
3-[(2-methylpropan-2-yl)oxymethyl]-4H-1,2-oxazol-5-one
CID 67810982
5-trimethylsilylcyclohexane-1,3-dione
CID 71393140
cyclopropanone;propan-2-one
CID 68522509
1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone
CID 169432733
1-(3,4-dihydropyridin-2-yl)ethanone
CID 147075759
3-acetylspiro[4H-1,2-oxazole-5,1'-naphthalene]-2'-one
CID 177476940
3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one
CID 161206790

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-acetyl-4H-1,2-oxazol-5-one (CID 83856570) is 3-acetyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-acetyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-acetyl-4H-1,2-oxazol-5-one is CC(=O)C1=NOC(=O)C1.
What is the InChIKey of 3-acetyl-4H-1,2-oxazol-5-one?
The InChIKey is KHSPLJDCPAKJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c1-3(7)4-2-5(8)9-6-4/h2H2,1H3.
What are the key properties of 3-acetyl-4H-1,2-oxazol-5-one?
3-acetyl-4H-1,2-oxazol-5-one has a molecular weight of 127.10 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 83856570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).