3-iodoimidazo[1,2-a]pyridine-6-carbonitrile

• ChemBase ID: 243648
• Molecular Formular: C8H4IN3
• Molecular Mass: 269.04193
• Monoisotopic Mass: 268.94499514
• SMILES: n12c(ncc1I)ccc(c2)C#N
• Canonical SMILES: Ic1cnc2n1cc(cc2)C#N
• InChI: InChI=1S/C8H4IN3/c9-7-4-11-8-2-1-6(3-10)5-12(7)8/h1-2,4-5H
• InChIKey: WYXGNSDZLOUUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoimidazo[1,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 3-iodoimidazo[1,2-a]pyridine-6-carbonitrile
• Synonyms: 3-iodoimidazo[1,2-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD06739236
• PubChem SID: 164299558
• PubChem CID: 57355234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5898458
• LogD (pH = 7.4): 1.7924266
• Log P: 1.7958789
• Molar Refractivity: 53.3194 cm^3
• Polarizability: 20.428377 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%