1-(3-bromo-5-nitrobenzoyl)pyrrolidine

• ChemBase ID: 75525
• Molecular Formular: C11H11BrN2O3
• Molecular Mass: 299.12064
• Monoisotopic Mass: 297.99530422
• SMILES: N1(CCCC1)C(=O)c1cc(cc(c1)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCC1
• InChI: InChI=1S/C11H11BrN2O3/c12-9-5-8(6-10(7-9)14(16)17)11(15)13-3-1-2-4-13/h5-7H,1-4H2
• InChIKey: KKLWXHCGADWVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-nitrobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(3-bromo-5-nitrobenzoyl)pyrrolidine
• Synonyms: (3-Bromo-5-nitrophenyl)(pyrrolidin-1-yl)methanone; 1-(3-Bromo-5-nitrobenzoyl)pyrrolidine 97%

Database IDs

• CAS Number: 941294-20-8
• MDL Number: MFCD09475861
• PubChem SID: 162040443
• PubChem CID: 26369871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3857725
• LogD (pH = 7.4): 2.3857725
• Log P: 2.3857725
• Molar Refractivity: 66.4141 cm^3
• Polarizability: 24.657648 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%