6-iodo-4-oxo-1,4-dihydroquinoline-3-carbonitrile

• ChemBase ID: 262202
• Molecular Formular: C10H5IN2O
• Molecular Mass: 296.06397
• Monoisotopic Mass: 295.94466079
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)I)C#N
• Canonical SMILES: N#Cc1c[nH]c2c(c1=O)cc(cc2)I
• InChI: InChI=1S/C10H5IN2O/c11-7-1-2-9-8(3-7)10(14)6(4-12)5-13-9/h1-3,5H,(H,13,14)
• InChIKey: CNKWXTMFDVZLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-4-oxo-1,4-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-iodo-4-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 6-iodo-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09743941
• PubChem SID: 164318112
• PubChem CID: 28976590

CALCULATED PROPERTIES

• Acid pKa: 7.0837917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.680118
• LogD (pH = 7.4): 2.246086
• Log P: 2.690733
• Molar Refractivity: 63.4348 cm^3
• Polarizability: 22.982882 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%