4-bromo-2-(N-phenylcarboximidoyl)phenol

• ChemBase ID: 78692
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)/C=N/c1ccccc1)O
• InChI: InChI=1S/C13H10BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h1-9,16H
• InChIKey: UBWNXKBHOIRKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(N-phenylcarboximidoyl)phenol
• IUPAC Traditional name: 4-bromo-2-(N-phenylcarboximidoyl)phenol
• Synonyms: 4-bromo-2-[(phenylimino)methyl]phenol

Database IDs

• MDL Number: MFCD00115296
• PubChem SID: 162043455
• PubChem CID: 5399014

CALCULATED PROPERTIES

• Acid pKa: 8.405488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3121
• LogD (pH = 7.4): 4.2720795
• Log P: 4.312694
• Molar Refractivity: 70.9913 cm^3
• Polarizability: 25.778275 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true