4-methoxyquinoline-3-carbonitrile

• ChemBase ID: 276780
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(c(c2c(nc1)cccc2)OC)C#N
• Canonical SMILES: COc1c(C#N)cnc2c1cccc2
• InChI: InChI=1S/C11H8N2O/c1-14-11-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,7H,1H3
• InChIKey: JYQMTEGQTKXOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 4-methoxyquinoline-3-carbonitrile
• Synonyms: 4-methoxyquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD12115316
• PubChem SID: 164332690
• PubChem CID: 43669177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8290378
• LogD (pH = 7.4): 1.8293217
• Log P: 1.8293254
• Molar Refractivity: 52.1641 cm^3
• Polarizability: 21.31693 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%