5-(2,2-dichloroacetyl)-1,3-oxazol-4-one

C5H3Cl2NO3 — CID 154479607

IUPAC5-(2,2-dichloroacetyl)-1,3-oxazol-4-one
SMILESO=C1N=COC1C(=O)C(Cl)Cl
InChIInChI=1S/C5H3Cl2NO3/c6-4(7)2(9)3-5(10)8-1-11-3/h1,3-4H
InChIKeyXUIDAYVTBKEMKV-UHFFFAOYSA-N
MW195.99 g/mol
LogP0.31
Rot. Bonds2

About 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one

5-(2,2-dichloroacetyl)-1,3-oxazol-4-one (PubChem CID 154479607) has the molecular formula C5H3Cl2NO3 and a molecular weight of 195.99 g/mol. Its IUPAC name is 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one.

Molecular Properties

Compound Name5-(2,2-dichloroacetyl)-1,3-oxazol-4-one
PubChem CID154479607
Molecular FormulaC5H3Cl2NO3
Molecular Weight195.99 g/mol
Exact Mass194.95
IUPAC Name5-(2,2-dichloroacetyl)-1,3-oxazol-4-one
SMILESO=C1N=COC1C(=O)C(Cl)Cl
InChIInChI=1S/C5H3Cl2NO3/c6-4(7)2(9)3-5(10)8-1-11-3/h1,3-4H
InChIKeyXUIDAYVTBKEMKV-UHFFFAOYSA-N
XLogP0.31
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.99
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one?
The IUPAC name of 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one (CID 154479607) is 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one.
What is the SMILES notation for 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one?
The canonical SMILES for 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one is O=C1N=COC1C(=O)C(Cl)Cl.
What is the InChIKey of 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one?
The InChIKey is XUIDAYVTBKEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2NO3/c6-4(7)2(9)3-5(10)8-1-11-3/h1,3-4H.
What are the key properties of 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one?
5-(2,2-dichloroacetyl)-1,3-oxazol-4-one has a molecular weight of 195.99 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dichloroacetyl)-1,3-oxazol-4-one is sourced from PubChem (CID 154479607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).