(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione

HCID 5345166

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Basic information

CAS: 5950-38-9
Standard SMILES: O=C1C(=O)N(c2ccccn2)C(c2cccnc2)/C1=C(/O)c1ccc(Br)cc1
InChIKey: RMSYSIHUMRZURI-ZPHPHTNESA-N
Molecular formula: C21H14BrN3O3
Average molar mass: 436.3 g/mol
Monoisotopic mass: 435.02185

Names & identifiers

Preferred name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
IUPAC: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione

Names & synonyms

CBMicro_0385485950-38-9ChemDiv1_027714Oprea1_343178Oprea1_364099DTXSID80417253BIM-0038653.P001(4Z)-4-[(4-Bromophenyl)(hydroxy)methylidene]-1-(pyridin-2-yl)-5-(pyridin-3-yl)pyrrolidine-2,3-dione

Database identifiers

CAS: 5950-38-9
PubChem CID: 5345166
DTXSID: DTXSID80417253

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 83.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 645

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