5-iodo-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 50791
• Molecular Formular: C9H9IN2O
• Molecular Mass: 288.08503
• Monoisotopic Mass: 287.97596092
• SMILES: [nH]1c(c(cc(c1=O)C#N)I)C(C)C
• Canonical SMILES: N#Cc1cc(I)c([nH]c1=O)C(C)C
• InChI: InChI=1S/C9H9IN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5H,1-2H3,(H,12,13)
• InChIKey: KHTTYKNCKUPZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-iodo-6-isopropyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Iodo-6-isopropyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile; 1,2-Dihydro-5-iodo-6-isopropyl-2-oxonicotinonitrile; 3-Cyano-5-iodo-6-isopropylpyridin-2(1H)-one; 1,2-Dihydro-5-iodo-6-isopropyl-2-oxopyridine-3-carbonitrile 95+%

Database IDs

• MDL Number: MFCD14581669
• PubChem SID: 162055554
• PubChem CID: 49757556

CALCULATED PROPERTIES

• Acid pKa: 6.366177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7030606
• LogD (pH = 7.4): 1.0283793
• Log P: 1.7517847
• Molar Refractivity: 61.1875 cm^3
• Polarizability: 22.286566 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247 °C; 245-247°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%