6,8-dibromo-2H-chromene-3-carbonitrile

• ChemBase ID: 812966
• Molecular Formular: C10H5Br2NO
• Molecular Mass: 314.9608
• Monoisotopic Mass: 312.87378779
• SMILES: c1(cc(c2OCC(=Cc2c1)C#N)Br)Br
• Canonical SMILES: N#CC1=Cc2c(OC1)c(Br)cc(c2)Br
• InChI: InChI=1S/C10H5Br2NO/c11-8-2-7-1-6(4-13)5-14-10(7)9(12)3-8/h1-3H,5H2
• InChIKey: UNBJABPYHGUFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6,8-dibromo-2H-chromene-3-carbonitrile
• Synonyms: 6,8-DIBROMO-2H-CHROMENE-3-CARBONITRILE

Database IDs

• CAS Number: 885271-32-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.373892
• LogD (pH = 7.4): 3.373892
• Log P: 3.373892
• Molar Refractivity: 61.6185 cm^3
• Polarizability: 23.177597 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%