3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one

C11H6Cl3NO2 — CID 53407389

IUPAC3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C11H6Cl3NO2/c12-5-10-7(11(16)17-15-10)4-6-8(13)2-1-3-9(6)14/h1-4H,5H2
InChIKeyWWYGWJFGOYBOEJ-UHFFFAOYSA-N
MW290.53 g/mol
LogP3.53
Rot. Bonds2

About 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one

3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 53407389) has the molecular formula C11H6Cl3NO2 and a molecular weight of 290.53 g/mol. Its IUPAC name is 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one
PubChem CID53407389
Molecular FormulaC11H6Cl3NO2
Molecular Weight290.53 g/mol
Exact Mass288.95
IUPAC Name3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C11H6Cl3NO2/c12-5-10-7(11(16)17-15-10)4-6-8(13)2-1-3-9(6)14/h1-4H,5H2
InChIKeyWWYGWJFGOYBOEJ-UHFFFAOYSA-N
XLogP3.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one (CID 53407389) is 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(CCl)C1=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is WWYGWJFGOYBOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO2/c12-5-10-7(11(16)17-15-10)4-6-8(13)2-1-3-9(6)14/h1-4H,5H2.
What are the key properties of 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one?
3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 290.53 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 53407389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).