2-chloro-7-ethylquinoline-3-carbonitrile

• ChemBase ID: 805149
• Molecular Formular: C12H9ClN2
• Molecular Mass: 216.66626
• Monoisotopic Mass: 216.04542598
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C#N)CC
• Canonical SMILES: CCc1ccc2c(c1)nc(c(c2)C#N)Cl
• InChI: InChI=1S/C12H9ClN2/c1-2-8-3-4-9-6-10(7-14)12(13)15-11(9)5-8/h3-6H,2H2,1H3
• InChIKey: WIDWCJZNGUTALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-ethylquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-7-ethylquinoline-3-carbonitrile
• Synonyms: 2-CHLORO-7-ETHYLQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 948291-76-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7692087
• LogD (pH = 7.4): 3.7692087
• Log P: 3.7692087
• Molar Refractivity: 61.2092 cm^3
• Polarizability: 24.334553 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%