3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

• ChemBase ID: 23794
• Molecular Formular: C8H4IN3
• Molecular Mass: 269.04193
• Monoisotopic Mass: 268.94499514
• SMILES: c1(cnc2c(c1)c(c[nH]2)I)C#N
• Canonical SMILES: Ic1c[nH]c2c1cc(cn2)C#N
• InChI: InChI=1S/C8H4IN3/c9-7-4-12-8-6(7)1-5(2-10)3-11-8/h1,3-4H,(H,11,12)
• InChIKey: YLXANOLQQIUJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 3-Iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile; 3-Iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• CAS Number: 757978-11-3
• MDL Number: MFCD08457791
• PubChem SID: 160987101
• PubChem CID: 24229221

CALCULATED PROPERTIES

• Acid pKa: 13.605464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0068374
• LogD (pH = 7.4): 2.0068378
• Log P: 2.006838
• Molar Refractivity: 54.0243 cm^3
• Polarizability: 20.982418 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H4IN3

DETAILS

Sigma Aldrich - ADE000900

Other Notes
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