2-methoxyquinoline-4-carbonitrile

• ChemBase ID: 285254
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1c(cc(C#N)c2c1cccc2)OC
• Canonical SMILES: N#Cc1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C11H8N2O/c1-14-11-6-8(7-12)9-4-2-3-5-10(9)13-11/h2-6H,1H3
• InChIKey: XZANBBKOOLJQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyquinoline-4-carbonitrile
• IUPAC Traditional name: 2-methoxyquinoline-4-carbonitrile
• Synonyms: 2-methoxyquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD16878057
• PubChem SID: 180670785
• PubChem CID: 56828120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4237828
• LogD (pH = 7.4): 2.4237828
• Log P: 2.4237828
• Molar Refractivity: 52.4776 cm^3
• Polarizability: 21.319605 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%