4-isocyanato-2-methoxyquinoline

• ChemBase ID: 800627
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1cc2c(cc1)c(cc(n2)OC)N=C=O
• Canonical SMILES: O=C=Nc1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C11H8N2O2/c1-15-11-6-10(12-7-14)8-4-2-3-5-9(8)13-11/h2-6H,1H3
• InChIKey: QLOCSLXLPXNJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2-methoxyquinoline
• IUPAC Traditional name: 4-isocyanato-2-methoxyquinoline
• Synonyms: 4-ISOCYANATO-2-METHOXYQUINOLINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4772227
• LogD (pH = 7.4): 2.4772422
• Log P: 2.4772425
• Molar Refractivity: 55.828 cm^3
• Polarizability: 21.771305 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%