2-bromo-1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one

• ChemBase ID: 80779
• Molecular Formular: C14H17BrN2O5
• Molecular Mass: 373.19918
• Monoisotopic Mass: 372.03208365
• SMILES: [N+](=O)(c1c(c(c(c(c1C)C(=O)CBr)C)[N+](=O)[O-])C(C)(C)C)[O-]
• Canonical SMILES: BrCC(=O)c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C14H17BrN2O5/c1-7-10(9(18)6-15)8(2)13(17(21)22)11(14(3,4)5)12(7)16(19)20/h6H2,1-5H3
• InChIKey: XAYNSGVLKKSRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
• Synonyms: 2-Bromo-1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one; 4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrophenacyl bromide

Database IDs

• CAS Number: 175136-56-8
• MDL Number: MFCD00135073
• PubChem SID: 162067899
• PubChem CID: 2776592

CALCULATED PROPERTIES

• Acid pKa: 15.239017
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7056
• LogD (pH = 7.4): 4.7056
• Log P: 4.7056
• Molar Refractivity: 87.5952 cm^3
• Polarizability: 31.566423 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true