4-bromo-2-[N-(3-chloro-4-methylphenyl)carboximidoyl]phenol

• ChemBase ID: 78696
• Molecular Formular: C14H11BrClNO
• Molecular Mass: 324.60024
• Monoisotopic Mass: 322.97125366
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1cc(c(cc1)C)Cl
• Canonical SMILES: Brc1ccc(c(c1)/C=N/c1ccc(c(c1)Cl)C)O
• InChI: InChI=1S/C14H11BrClNO/c1-9-2-4-12(7-13(9)16)17-8-10-6-11(15)3-5-14(10)18/h2-8,18H,1H3
• InChIKey: CRQMYWJWTAPQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[N-(3-chloro-4-methylphenyl)carboximidoyl]phenol
• IUPAC Traditional name: 4-bromo-2-[N-(3-chloro-4-methylphenyl)carboximidoyl]phenol
• Synonyms: 4-bromo-2-{[(3-chloro-4-methylphenyl)imino]methyl}phenol

Database IDs

• MDL Number: MFCD00115301
• PubChem SID: 162043459
• PubChem CID: 5708436

CALCULATED PROPERTIES

• Acid pKa: 8.405397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.429567
• LogD (pH = 7.4): 5.389538
• Log P: 5.43016
• Molar Refractivity: 80.8373 cm^3
• Polarizability: 29.465607 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false