2-chloro-4-methylquinoline-3-carbonitrile

• ChemBase ID: 58299
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c1ccc2c(c1)c(c(c(n2)Cl)C#N)C
• Canonical SMILES: N#Cc1c(Cl)nc2c(c1C)cccc2
• InChI: InChI=1S/C11H7ClN2/c1-7-8-4-2-3-5-10(8)14-11(12)9(7)6-13/h2-5H,1H3
• InChIKey: UTBTZPFJZNOSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-methylquinoline-3-carbonitrile
• Synonyms: 2-Chloro-4-methylquinoline-3-carbonitrile

Database IDs

• CAS Number: 101617-94-1
• MDL Number: MFCD00833327
• PubChem SID: 162063062
• PubChem CID: 2800491

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: 22.490263 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%