3,5-dibromo-2-hydroxybenzonitrile

• ChemBase ID: 84660
• Molecular Formular: C7H3Br2NO
• Molecular Mass: 276.91282
• Monoisotopic Mass: 274.85813772
• SMILES: N#Cc1cc(cc(c1O)Br)Br
• Canonical SMILES: N#Cc1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2,11H
• InChIKey: IZOWHVRXNOVUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-hydroxybenzonitrile
• IUPAC Traditional name: 3,5-dibromo-2-hydroxybenzonitrile
• Synonyms: 3,5-dibromo-2-hydroxybenzonitrile

Database IDs

• MDL Number: MFCD00662354
• PubChem SID: 162071776
• PubChem CID: 2782352

CALCULATED PROPERTIES

• Acid pKa: 6.3234615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0030801
• LogD (pH = 7.4): 1.9937531
• Log P: 3.063282
• Molar Refractivity: 49.0061 cm^3
• Polarizability: 18.78211 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true