4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

C10H5Cl2NO2 — CID 70400819

IUPAC4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC=NC1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H5Cl2NO2/c11-7-2-1-6(3-8(7)12)4-9-10(14)15-5-13-9/h1-5H
InChIKeyAXOKGWFFDACJBZ-UHFFFAOYSA-N
MW242.06 g/mol
LogP2.92
Rot. Bonds1

About 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 70400819) has the molecular formula C10H5Cl2NO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID70400819
Molecular FormulaC10H5Cl2NO2
Molecular Weight242.06 g/mol
Exact Mass240.97
IUPAC Name4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC=NC1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H5Cl2NO2/c11-7-2-1-6(3-8(7)12)4-9-10(14)15-5-13-9/h1-5H
InChIKeyAXOKGWFFDACJBZ-UHFFFAOYSA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 70400819) is 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC=NC1=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AXOKGWFFDACJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO2/c11-7-2-1-6(3-8(7)12)4-9-10(14)15-5-13-9/h1-5H.
What are the key properties of 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 242.06 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 70400819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).