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

C11H9NO3 — CID 13223325

IUPAC4-acetyl-2-phenyl-4H-1,3-oxazol-5-one
SMILESCC(=O)C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C11H9NO3/c1-7(13)9-11(14)15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyRIYGSGUDOZAABB-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.95
Rot. Bonds2

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

4-acetyl-2-phenyl-4H-1,3-oxazol-5-one (PubChem CID 13223325) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-acetyl-2-phenyl-4H-1,3-oxazol-5-one
PubChem CID13223325
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name4-acetyl-2-phenyl-4H-1,3-oxazol-5-one
SMILESCC(=O)C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C11H9NO3/c1-7(13)9-11(14)15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyRIYGSGUDOZAABB-UHFFFAOYSA-N
XLogP0.95
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one (CID 13223325) is 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one is CC(=O)C1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one?
The InChIKey is RIYGSGUDOZAABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7(13)9-11(14)15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one?
4-acetyl-2-phenyl-4H-1,3-oxazol-5-one has a molecular weight of 203.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-phenyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 13223325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).