2λ2-tribromane; 3,5-dibromo-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 166959
• Molecular Formular: C10H10Br5N2O
• Molecular Mass: 573.7192
• Monoisotopic Mass: 568.67099795
• SMILES: c1ccncc1C1(N(C(=O)C(C1)Br)C)Br.[Br](Br)Br
• Canonical SMILES: O=C1C(Br)CC(N1C)(Br)c1cccnc1.Br[Br]Br
• InChI: InChI=1S/C10H10Br2N2O.Br3/c1-14-9(15)8(11)5-10(14,12)7-3-2-4-13-6-7;1-3-2/h2-4,6,8H,5H2,1H3
• InChIKey: JHLDKKWMBJZBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^2-tribromane; 3,5-dibromo-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 2λ^2-tribromane; 3,5-dibromo-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: 3,5-Dibromo-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone Mono(hydrogen Tribromide); Dibromo Cotinine Hydrobromide Perbromide

Database IDs

• PubChem SID: 162261092
• PubChem CID: 57369279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8027853
• LogD (pH = 7.4): 1.857418
• Log P: 1.8581719
• Molar Refractivity: 64.1715 cm^3
• Polarizability: 24.861868 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Redish-Orange Needles
• Melting Point: 139-143°C

Safety Information

• Storage Condition: -20°C Freezer