4,5-dichloro-8-methoxyquinoline-3-carbonitrile

• ChemBase ID: 261085
• Molecular Formular: C11H6Cl2N2O
• Molecular Mass: 253.08414
• Monoisotopic Mass: 251.98571818
• SMILES: c12c(ncc(c1Cl)C#N)c(ccc2Cl)OC
• Canonical SMILES: N#Cc1cnc2c(c1Cl)c(Cl)ccc2OC
• InChI: InChI=1S/C11H6Cl2N2O/c1-16-8-3-2-7(12)9-10(13)6(4-14)5-15-11(8)9/h2-3,5H,1H3
• InChIKey: RUSBOUWYRVJBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-8-methoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 4,5-dichloro-8-methoxyquinoline-3-carbonitrile
• Synonyms: 4,5-dichloro-8-methoxyquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09931572
• PubChem SID: 164316995
• PubChem CID: 24693171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0374148
• LogD (pH = 7.4): 3.0374148
• Log P: 3.0374148
• Molar Refractivity: 61.7737 cm^3
• Polarizability: 25.082548 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.193

Product Information

• Purity: 95%