6-bromo-8-methoxy-2H-chromene-3-carbonitrile

• ChemBase ID: 812961
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(cc(c2OCC(=Cc2c1)C#N)OC)Br
• Canonical SMILES: N#CC1=Cc2c(OC1)c(OC)cc(c2)Br
• InChI: InChI=1S/C11H8BrNO2/c1-14-10-4-9(12)3-8-2-7(5-13)6-15-11(8)10/h2-4H,6H2,1H3
• InChIKey: DEZLOCCCPMXTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methoxy-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-bromo-8-methoxy-2H-chromene-3-carbonitrile
• Synonyms: 6-BROMO-8-METHOXY-2H-CHROMENE-3-CARBONITRILE

Database IDs

• CAS Number: 885271-24-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4474683
• LogD (pH = 7.4): 2.4474683
• Log P: 2.4474683
• Molar Refractivity: 60.4589 cm^3
• Polarizability: 22.687763 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%