Molecule ID: 264070

IUPAC Name: 3-bromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

Description: The molecule is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones.

SMILES: CC1(C)OC2=C(CC1Br)C(=O)C(=O)c1ccccc12

SELFIES: [C][C][Branch1][C][C][O][C][=C][Branch1][=Branch1][C][C][Ring1][#Branch1][Br][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]

InChI: InChI=1S/C15H13BrO3/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11H,7H2,1-2H3

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 2.7