3-pyran-2-yl-4H-1,2-oxazol-5-one

C8H5NO3 — CID 163685288

IUPAC3-pyran-2-yl-4H-1,2-oxazol-5-one
SMILESO=C1CC(C2=CC=C=CO2)=NO1
InChIInChI=1S/C8H5NO3/c10-8-5-6(9-12-8)7-3-1-2-4-11-7/h1,3-4H,5H2
InChIKeyJOIRIGFXZLSDKE-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.87
Rot. Bonds1

About 3-pyran-2-yl-4H-1,2-oxazol-5-one

3-pyran-2-yl-4H-1,2-oxazol-5-one (PubChem CID 163685288) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3-pyran-2-yl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-pyran-2-yl-4H-1,2-oxazol-5-one
PubChem CID163685288
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name3-pyran-2-yl-4H-1,2-oxazol-5-one
SMILESO=C1CC(C2=CC=C=CO2)=NO1
InChIInChI=1S/C8H5NO3/c10-8-5-6(9-12-8)7-3-1-2-4-11-7/h1,3-4H,5H2
InChIKeyJOIRIGFXZLSDKE-UHFFFAOYSA-N
XLogP0.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyran-2-yl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-pyran-2-yl-4H-1,2-oxazol-5-one (CID 163685288) is 3-pyran-2-yl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-pyran-2-yl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-pyran-2-yl-4H-1,2-oxazol-5-one is O=C1CC(C2=CC=C=CO2)=NO1.
What is the InChIKey of 3-pyran-2-yl-4H-1,2-oxazol-5-one?
The InChIKey is JOIRIGFXZLSDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8-5-6(9-12-8)7-3-1-2-4-11-7/h1,3-4H,5H2.
What are the key properties of 3-pyran-2-yl-4H-1,2-oxazol-5-one?
3-pyran-2-yl-4H-1,2-oxazol-5-one has a molecular weight of 163.13 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyran-2-yl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 163685288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).