2-hydroxy-5-iodobenzonitrile

• ChemBase ID: 180275
• Molecular Formular: C7H4INO
• Molecular Mass: 245.01723
• Monoisotopic Mass: 244.93376175
• SMILES: c1(C#N)c(ccc(c1)I)O
• Canonical SMILES: N#Cc1cc(I)ccc1O
• InChI: InChI=1S/C7H4INO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
• InChIKey: LWXJFPSARBURQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-iodobenzonitrile
• IUPAC Traditional name: 2-hydroxy-5-iodobenzonitrile
• Synonyms: 2-Hydroxy-5-iodo-benzonitrile

Database IDs

• CAS Number: 685103-95-1
• PubChem SID: 164236185
• PubChem CID: 7023040

CALCULATED PROPERTIES

• Acid pKa: 7.668777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4518085
• LogD (pH = 7.4): 2.2693436
• Log P: 2.4547212
• Molar Refractivity: 47.123 cm^3
• Polarizability: 18.023092 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true