3-(2-iodobenzamido)benzoic acid

• ChemBase ID: 259879
• Molecular Formular: C14H10INO3
• Molecular Mass: 367.13857
• Monoisotopic Mass: 366.97054119
• SMILES: C(=O)(c1c(I)cccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1ccccc1I)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H10INO3/c15-12-7-2-1-6-11(12)13(17)16-10-5-3-4-9(8-10)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: QSKKCYPTWSCMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodobenzamido)benzoic acid
• IUPAC Traditional name: 3-(2-iodobenzamido)benzoic acid
• Synonyms: 3-[(2-iodobenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD02271077
• PubChem SID: 164315789
• PubChem CID: 16784343

CALCULATED PROPERTIES

• Acid pKa: 3.9185216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0638103
• LogD (pH = 7.4): 0.4477341
• Log P: 3.651658
• Molar Refractivity: 82.2102 cm^3
• Polarizability: 30.450361 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%