2,5-dichloro-8-methylquinoline-3-carbonitrile

• ChemBase ID: 805012
• Molecular Formular: C11H6Cl2N2
• Molecular Mass: 237.08474
• Monoisotopic Mass: 235.99080356
• SMILES: c1c(c2c(c(c1)Cl)cc(c(n2)Cl)C#N)C
• Canonical SMILES: N#Cc1cc2c(Cl)ccc(c2nc1Cl)C
• InChI: InChI=1S/C11H6Cl2N2/c1-6-2-3-9(12)8-4-7(5-14)11(13)15-10(6)8/h2-4H,1H3
• InChIKey: PMBFJSVYRZPMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-8-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 2,5-dichloro-8-methylquinoline-3-carbonitrile
• Synonyms: 2,5-DICHLORO-8-METHYLQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 948291-30-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9286845
• LogD (pH = 7.4): 3.9286845
• Log P: 3.9286845
• Molar Refractivity: 61.413 cm^3
• Polarizability: 24.353992 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%