3-bromo-1-(3-nitrophenyl)pyrrolidin-2-one

• ChemBase ID: 272539
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: N1(C(=O)C(CC1)Br)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1C(Br)CCN1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9BrN2O3/c11-9-4-5-12(10(9)14)7-2-1-3-8(6-7)13(15)16/h1-3,6,9H,4-5H2
• InChIKey: OBBVAEDSNFSZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3-nitrophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(3-nitrophenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(3-nitrophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18380712
• PubChem SID: 164328449
• PubChem CID: 10541089

CALCULATED PROPERTIES

• Acid pKa: 18.607077
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8382366
• LogD (pH = 7.4): 1.8382366
• Log P: 1.8382366
• Molar Refractivity: 61.74 cm^3
• Polarizability: 22.957836 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.718

Product Information

• Purity: 95%