4-bromo-2-[N-(4-methoxyphenyl)carboximidoyl]phenol

• ChemBase ID: 78693
• Molecular Formular: C14H12BrNO2
• Molecular Mass: 306.15458
• Monoisotopic Mass: 305.00514063
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C14H12BrNO2/c1-18-13-5-3-12(4-6-13)16-9-10-8-11(15)2-7-14(10)17/h2-9,17H,1H3
• InChIKey: TYBHINZUFBWUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115297
• PubChem SID: 162043456
• PubChem CID: 5399015

CALCULATED PROPERTIES

• Acid pKa: 8.405628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1543217
• LogD (pH = 7.4): 4.11442
• Log P: 4.1550226
• Molar Refractivity: 77.4545 cm^3
• Polarizability: 28.32749 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true