2-chloro-7-methylquinoline-3-carbonitrile

• ChemBase ID: 806629
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C#N)C
• Canonical SMILES: N#Cc1cc2ccc(cc2nc1Cl)C
• InChI: InChI=1S/C11H7ClN2/c1-7-2-3-8-5-9(6-13)11(12)14-10(8)4-7/h2-5H,1H3
• InChIKey: DGGQDYSNXXNQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-7-methylquinoline-3-carbonitrile
• Synonyms: 2-CHLORO-7-METHYLQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 79249-34-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3246398
• LogD (pH = 7.4): 3.3246398
• Log P: 3.3246398
• Molar Refractivity: 56.6082 cm^3
• Polarizability: 22.489954 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%