(2E)-3-(6-bromo-4-oxo-4H-chromen-3-yl)prop-2-enal

• ChemBase ID: 184155
• Molecular Formular: C12H7BrO3
• Molecular Mass: 279.08618
• Monoisotopic Mass: 277.95785608
• SMILES: c12c(=O)c(coc1ccc(c2)Br)/C=C/C=O
• Canonical SMILES: Brc1cc2c(=O)c(/C=C/C=O)coc2cc1
• InChI: InChI=1S/C12H7BrO3/c13-9-3-4-11-10(6-9)12(15)8(7-16-11)2-1-5-14/h1-7H/b2-1+
• InChIKey: WRYFHUZZTBWYTL-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-bromo-4-oxo-4H-chromen-3-yl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(6-bromo-4-oxochromen-3-yl)prop-2-enal

Database IDs

• PubChem SID: 164240065
• PubChem CID: 1778932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2418864
• LogD (pH = 7.4): 2.2418864
• Log P: 2.2418864
• Molar Refractivity: 64.3033 cm^3
• Polarizability: 23.81886 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds