Molecule ID: 452704

IUPAC Name: 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitrospiro[2-benzofuran-3,9'-xanthene]-1-one

Description: The molecule is a C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. It is an organobromine compound, a C-nitro compound, an oxaspiro compound, a member of 2-benzofurans, a member of xanthenes and a lactone. It derives from a fluorescein. It is a conjugate acid of an eosin b(2-).

SMILES: O=C1OC2(c3ccccc31)c1cc([N+](=O)[O-])c(O)c(Br)c1Oc1c2cc([N+](=O)[O-])c(O)c1Br

SELFIES: [O][=C][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][O][O][C][=C][Ring2][Ring1][Branch1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2][Br]

InChI: InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: 5.6