1,2-oxazole-3-carbonyl chloride

C4H2ClNO2 — CID 11007940

IUPAC1,2-oxazole-3-carbonyl chloride
SMILESO=C(Cl)c1ccon1
InChIInChI=1S/C4H2ClNO2/c5-4(7)3-1-2-8-6-3/h1-2H
InChIKeyMETIWKXXPOVGFE-UHFFFAOYSA-N
MW131.52 g/mol
LogP1.05
Rot. Bonds1

About 1,2-oxazole-3-carbonyl chloride

1,2-oxazole-3-carbonyl chloride (PubChem CID 11007940) has the molecular formula C4H2ClNO2 and a molecular weight of 131.52 g/mol. Its IUPAC name is 1,2-oxazole-3-carbonyl chloride.

Molecular Properties

Compound Name1,2-oxazole-3-carbonyl chloride
PubChem CID11007940
Molecular FormulaC4H2ClNO2
Molecular Weight131.52 g/mol
Exact Mass130.98
IUPAC Name1,2-oxazole-3-carbonyl chloride
SMILESO=C(Cl)c1ccon1
InChIInChI=1S/C4H2ClNO2/c5-4(7)3-1-2-8-6-3/h1-2H
InChIKeyMETIWKXXPOVGFE-UHFFFAOYSA-N
XLogP1.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.52
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazole-3-carbonyl chloride?
The IUPAC name of 1,2-oxazole-3-carbonyl chloride (CID 11007940) is 1,2-oxazole-3-carbonyl chloride.
What is the SMILES notation for 1,2-oxazole-3-carbonyl chloride?
The canonical SMILES for 1,2-oxazole-3-carbonyl chloride is O=C(Cl)c1ccon1.
What is the InChIKey of 1,2-oxazole-3-carbonyl chloride?
The InChIKey is METIWKXXPOVGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO2/c5-4(7)3-1-2-8-6-3/h1-2H.
What are the key properties of 1,2-oxazole-3-carbonyl chloride?
1,2-oxazole-3-carbonyl chloride has a molecular weight of 131.52 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole-3-carbonyl chloride is sourced from PubChem (CID 11007940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).