2,6-dibromo-4-[N-(2,4,6-trimethylphenyl)carboximidoyl]phenol

• ChemBase ID: 84083
• Molecular Formular: C16H15Br2NO
• Molecular Mass: 397.1044
• Monoisotopic Mass: 394.95203811
• SMILES: N(=C\c1cc(c(c(c1)Br)O)Br)/c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)/N=C/c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C16H15Br2NO/c1-9-4-10(2)15(11(3)5-9)19-8-12-6-13(17)16(20)14(18)7-12/h4-8,20H,1-3H3
• InChIKey: ZVVPXFJLJMYWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-[N-(2,4,6-trimethylphenyl)carboximidoyl]phenol
• IUPAC Traditional name: 2,6-dibromo-4-[N-(2,4,6-trimethylphenyl)carboximidoyl]phenol
• Synonyms: 2,6-dibromo-4-[(mesitylimino)methyl]phenol

Database IDs

• MDL Number: MFCD01935647
• PubChem SID: 162071199
• PubChem CID: 5709457

CALCULATED PROPERTIES

• Acid pKa: 6.4759293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.577742
• LogD (pH = 7.4): 5.677314
• Log P: 6.621711
• Molar Refractivity: 93.7377 cm^3
• Polarizability: 33.951645 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false