2,7-dichloro-8-methylquinoline-3-carbonitrile

• ChemBase ID: 805021
• Molecular Formular: C11H6Cl2N2
• Molecular Mass: 237.08474
• Monoisotopic Mass: 235.99080356
• SMILES: c1(c(c2c(cc1)cc(c(n2)Cl)C#N)C)Cl
• Canonical SMILES: N#Cc1cc2ccc(c(c2nc1Cl)C)Cl
• InChI: InChI=1S/C11H6Cl2N2/c1-6-9(12)3-2-7-4-8(5-14)11(13)15-10(6)7/h2-4H,1H3
• InChIKey: JTQXUNOKCQNFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-8-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 2,7-dichloro-8-methylquinoline-3-carbonitrile
• Synonyms: 2,7-DICHLORO-8-METHYLQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 948291-65-4

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.9286845
• LogD (pH = 7.4): 3.9286845
• Log P: 3.9286845
• Molar Refractivity: 61.413 cm^3
• Polarizability: 24.346504 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 98%