2,4-dibromo-6-hydroxybenzonitrile

• ChemBase ID: 81529
• Molecular Formular: C7H3Br2NO
• Molecular Mass: 276.91282
• Monoisotopic Mass: 274.85813772
• SMILES: N#Cc1c(cc(cc1O)Br)Br
• Canonical SMILES: N#Cc1c(O)cc(cc1Br)Br
• InChI: InChI=1S/C7H3Br2NO/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2,11H
• InChIKey: ZBEHUYDPUNXYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-hydroxybenzonitrile
• IUPAC Traditional name: 2,4-dibromo-6-hydroxybenzonitrile
• Synonyms: 2,4-dibromo-6-hydroxybenzonitrile

Database IDs

• MDL Number: MFCD00830120
• PubChem SID: 162068648
• PubChem CID: 2777421

CALCULATED PROPERTIES

• Acid pKa: 6.8601985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0448873
• LogD (pH = 7.4): 2.4253476
• Log P: 3.063282
• Molar Refractivity: 49.0061 cm^3
• Polarizability: 18.779566 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true