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Oxazole

Athanor · official

C3H3NO · 69.06 g/mol

IUPAC name: 1,3-oxazole

Also called 1,3-oxazole

Rings
Open in Athanor
The structure of Oxazole
Drawn from its SMILES with RDKit
FlammableCorrosiveDangerHighly Flammable liquid and vapor · Causes serious eye damage

Names and identifiers

IUPAC name
1,3-oxazole
Synonyms
1,3-oxazole, 1,3-Oxazole, Oxazoles
+ 36 more

FJZ20I1LPS, CHEBI:35597, DTXSID70182983, RefChem:389170, CHEBI:35790, DTXCID10105474, 206-020-8, MFCD00009751, 3-Azafuran, oxazol, Oxazole, 98%, PB17048, SCHEMBL14, CS-0020144, EN300-67789, Q413437, AA-511/25015522, F0001-0902, 3-Azafuran; (2,3-d) oxazole; 3-oxazolane; OXAZOLE;, 13-oxazole, EINECS 206-020-8, UNII-FJZ20I1LPS, AM20090378, FT-0606737, FT-0656517, SCHEMBL2856, SCHEMBL9206, SCHEMBL9379, SCHEMBL215314, SCHEMBL451698, SCHEMBL454236, 4-Methyl-5-EthoxyoxazoleOxazol, orb3029464, SCHEMBL1158985, SCHEMBL1876955, CHEMBL2171710

Molecular formula
C3H3NO
Empirical formula
C3H3NO
Molecular weight
69.06 g/mol
Exact mass
69.02146
CAS number
288-42-6
PubChem CID
9255
Canonical SMILES
C1=COC=N1
Isomeric SMILES
C1=COC=N1
InChI
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
InChIKey
ZCQWOFVYLHDMMC-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
5
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
0
TPSA (Ų)
26
Formal charge
0
XLogP3
0.1 PubChem
Complexity
30 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C52.17%
  • H4.38%
  • N20.28%
  • O23.17%

Isotope pattern

100%69.0223.7%70.02471.026

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.67 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.43 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.93 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 69.06
  • log P ≤ 5 (Crippen): 0.67
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 54 company reports to ECHA. Source [1].

  • Flammable
  • Corrosive
  • H225Highly Flammable liquid and vapor
  • H318Causes serious eye damage (90.7% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, P501

Safety data sheets on the supplier’s page: BenchChem, Biosynth, Chem-Space.com Database.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.