2-chloro-6-methylquinoline-3-carbonitrile

• ChemBase ID: 62495
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c1(c(nc2c(c1)cc(cc2)C)Cl)C#N
• Canonical SMILES: N#Cc1cc2cc(C)ccc2nc1Cl
• InChI: InChI=1S/C11H7ClN2/c1-7-2-3-10-8(4-7)5-9(6-13)11(12)14-10/h2-5H,1H3
• InChIKey: SJNJYVWUJJNMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-methylquinoline-3-carbonitrile
• Synonyms: 2-Chloro-6-methyl-quinoline-3-carbonitrile; 2-CHLORO-6-METHYLQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 483287-37-2
• MDL Number: MFCD03045343
• PubChem SID: 162028234
• PubChem CID: 706879

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: 22.488829 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%