4-chloro-8-methylquinoline-3-carbonitrile

• ChemBase ID: 278857
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c12c(ncc(c1Cl)C#N)c(ccc2)C
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cccc2C
• InChI: InChI=1S/C11H7ClN2/c1-7-3-2-4-9-10(12)8(5-13)6-14-11(7)9/h2-4,6H,1H3
• InChIKey: OKDNVIMPGYPSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-8-methylquinoline-3-carbonitrile
• Synonyms: 4-chloro-8-methylquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09261373
• PubChem SID: 164334767
• PubChem CID: 24705725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1044614
• LogD (pH = 7.4): 3.1044626
• Log P: 3.1044626
• Molar Refractivity: 55.5469 cm^3
• Polarizability: 22.437273 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%