2-iodo-6-methoxyquinoline-3-carbaldehyde

• ChemBase ID: 121349
• Molecular Formular: C11H8INO2
• Molecular Mass: 313.09119
• Monoisotopic Mass: 312.9599765
• SMILES: n1c(c(cc2c1ccc(c2)OC)C=O)I
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)I)C=O
• InChI: InChI=1S/C11H8INO2/c1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h2-6H,1H3
• InChIKey: AXEFHNZOHBXBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-methoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-iodo-6-methoxyquinoline-3-carbaldehyde
• Synonyms: 2-iodo-6-methoxyquinoline-3-carbaldehyde

Database IDs

• PubChem SID: 162215702
• PubChem CID: 71308118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.647262
• LogD (pH = 7.4): 2.6472635
• Log P: 2.6472638
• Molar Refractivity: 66.0971 cm^3
• Polarizability: 26.51494 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true