4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one

C13H13BrN2O2 — CID 3734971

IUPAC4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCN(C)C(CBr)=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H13BrN2O2/c1-16(2)10(8-14)11-13(17)18-12(15-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyJEIMCYWWUAINBZ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.16
Rot. Bonds3

About 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one

4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3734971) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID3734971
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCN(C)C(CBr)=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H13BrN2O2/c1-16(2)10(8-14)11-13(17)18-12(15-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyJEIMCYWWUAINBZ-UHFFFAOYSA-N
XLogP2.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one (CID 3734971) is 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one is CN(C)C(CBr)=C1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is JEIMCYWWUAINBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16(2)10(8-14)11-13(17)18-12(15-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 309.16 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3734971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).