1-bromo-4,5-dimethyl-2-nitrobenzene

• ChemBase ID: 180389
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(cc(c(c1)C)C)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,1-2H3
• InChIKey: BXLRLFDGLUSGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,5-dimethyl-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4,5-dimethyl-2-nitrobenzene
• Synonyms: 1-Bromo-4,5-dimethyl-2-nitrobenzene

Database IDs

• CAS Number: 53938-24-2
• PubChem SID: 164236299
• PubChem CID: 825937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7088253
• LogD (pH = 7.4): 3.7088253
• Log P: 3.7088253
• Molar Refractivity: 51.0879 cm^3
• Polarizability: 18.649046 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true