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

• ChemBase ID: 75524
• Molecular Formular: C12H13BrN2O3
• Molecular Mass: 313.14722
• Monoisotopic Mass: 312.01095429
• SMILES: [N+](=O)(c1cc(cc(c1)Br)C(=O)N1CCCCC1)[O-]
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1
• InChI: InChI=1S/C12H13BrN2O3/c13-10-6-9(7-11(8-10)15(17)18)12(16)14-4-2-1-3-5-14/h6-8H,1-5H2
• InChIKey: KMSPUVJLWOBQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-nitrobenzoyl)piperidine
• IUPAC Traditional name: 1-(3-bromo-5-nitrobenzoyl)piperidine
• Synonyms: (3-Bromo-5-nitrophenyl)(piperidin-1-yl)methanone; 1-(3-Bromo-5-nitrobenzoyl)piperidine 98%

Database IDs

• CAS Number: 941294-21-9
• MDL Number: MFCD09475858
• PubChem SID: 162040442
• PubChem CID: 26369869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.830341
• LogD (pH = 7.4): 2.830341
• Log P: 2.830341
• Molar Refractivity: 71.0151 cm^3
• Polarizability: 26.461903 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+%