4-iodo-5-methoxypyridine-3-carbonitrile

• ChemBase ID: 32532
• Molecular Formular: C7H5IN2O
• Molecular Mass: 260.03187
• Monoisotopic Mass: 259.94466079
• SMILES: c1(cncc(c1I)C#N)OC
• Canonical SMILES: COc1cncc(c1I)C#N
• InChI: InChI=1S/C7H5IN2O/c1-11-6-4-10-3-5(2-9)7(6)8/h3-4H,1H3
• InChIKey: JQINMVXYGGFTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-iodo-5-methoxypyridine-3-carbonitrile
• Synonyms: 4-Iodo-5-methoxynicotinonitrile; 4-Iodo-5-methoxynicotinonitrile

Database IDs

• CAS Number: 1138444-07-1
• MDL Number: MFCD11857678
• PubChem SID: 160995839
• PubChem CID: 46736773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3829415
• LogD (pH = 7.4): 1.3829428
• Log P: 1.3829428
• Molar Refractivity: 49.4484 cm^3
• Polarizability: 19.110895 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5IN2O

DETAILS

Sigma Aldrich - ADE000541

Other Notes
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