4-chloro-6-methylquinoline-3-carbonitrile

• ChemBase ID: 277988
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c12c(c(C#N)cnc1ccc(c2)C)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2)C
• InChI: InChI=1S/C11H7ClN2/c1-7-2-3-10-9(4-7)11(12)8(5-13)6-14-10/h2-4,6H,1H3
• InChIKey: ASARHBUDRKPMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methylquinoline-3-carbonitrile
• Synonyms: 4-chloro-6-methylquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09948299
• PubChem SID: 164333898
• PubChem CID: 24708661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.104461
• LogD (pH = 7.4): 3.1044626
• Log P: 3.1044626
• Molar Refractivity: 55.5469 cm^3
• Polarizability: 22.43615 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%