4-ethoxyquinoline-3-carbonitrile

• ChemBase ID: 279138
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1(c(c2c(nc1)cccc2)OCC)C#N
• Canonical SMILES: CCOc1c(C#N)cnc2c1cccc2
• InChI: InChI=1S/C12H10N2O/c1-2-15-12-9(7-13)8-14-11-6-4-3-5-10(11)12/h3-6,8H,2H2,1H3
• InChIKey: YNNZCVACDPGESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12115317
• PubChem SID: 164335048
• PubChem CID: 12467381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1858606
• LogD (pH = 7.4): 2.1861298
• Log P: 2.1861334
• Molar Refractivity: 56.9127 cm^3
• Polarizability: 23.163248 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.55

Product Information

• Purity: 95%