1-(4-bromopyridin-2-yl)pyrrolidin-2-one

• ChemBase ID: 290611
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: O=C1N(c2nccc(Br)c2)CCC1
• Canonical SMILES: Brc1ccnc(c1)N1CCCC1=O
• InChI: InChI=1S/C9H9BrN2O/c10-7-3-4-11-8(6-7)12-5-1-2-9(12)13/h3-4,6H,1-2,5H2
• InChIKey: UVFXYTSNRWHLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromopyridin-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-bromopyridin-2-yl)pyrrolidin-2-one
• Synonyms: 1-(4-Bromopyridin-2-yl)pyrrolidin-2-one

Database IDs

• CAS Number: 1142194-39-5
• PubChem SID: 180676142
• PubChem CID: 45787910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4475222
• LogD (pH = 7.4): 1.4475625
• Log P: 1.4475629
• Molar Refractivity: 52.7116 cm^3
• Polarizability: 20.150534 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%