2-chloro-6-methoxyquinoline-3-carbonitrile

• ChemBase ID: 87873
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: n1c(c(cc2cc(ccc12)OC)C#N)Cl
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)Cl)C#N
• InChI: InChI=1S/C11H7ClN2O/c1-15-9-2-3-10-7(5-9)4-8(6-13)11(12)14-10/h2-5H,1H3
• InChIKey: AMFXVCDHDIEGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-methoxyquinoline-3-carbonitrile
• Synonyms: 2-Chloro-6-methoxyquinoline-3-carbonitrile

Database IDs

• CAS Number: 101617-91-8
• MDL Number: MFCD02740422
• PubChem SID: 162074913
• PubChem CID: 865612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6535473
• LogD (pH = 7.4): 2.6535473
• Log P: 2.6535473
• Molar Refractivity: 58.0302 cm^3
• Polarizability: 23.230062 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%