5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione

C16H8Br2N2O5 — CID 159055107

IUPAC5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione
SMILESO=C1OC(=O)c2cc(Br)ccc21.O=c1[nH][nH]c(=O)c2cc(Br)ccc12
InChIInChI=1S/C8H5BrN2O2.C8H3BrO3/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12;9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H,(H,10,12)(H,11,13);1-3H
InChIKeyJXTIWWMZFJEWBC-UHFFFAOYSA-N
MW468.06 g/mol
LogP2.74
Rot. Bonds

About 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione

5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione (PubChem CID 159055107) has the molecular formula C16H8Br2N2O5 and a molecular weight of 468.06 g/mol. Its IUPAC name is 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione
PubChem CID159055107
Molecular FormulaC16H8Br2N2O5
Molecular Weight468.06 g/mol
Exact Mass465.88
IUPAC Name5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione
SMILESO=C1OC(=O)c2cc(Br)ccc21.O=c1[nH][nH]c(=O)c2cc(Br)ccc12
InChIInChI=1S/C8H5BrN2O2.C8H3BrO3/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12;9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H,(H,10,12)(H,11,13);1-3H
InChIKeyJXTIWWMZFJEWBC-UHFFFAOYSA-N
XLogP2.74
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.06
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 76563370
6-bromo-4-phenyl-2H-isoquinolin-1-one
CID 155046719
2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
CID 102052848
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
2,7-dibromophenanthrene-9,10-dione
CID 159425513
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
phenanthro[9,10-f][2]benzofuran-10,12-dione
CID 15267806
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
CID 58823072
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
3-bromo-5H-benzo[b][1,4]benzoxazepin-6-one
CID 57485433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione (CID 159055107) is 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione is O=C1OC(=O)c2cc(Br)ccc21.O=c1[nH][nH]c(=O)c2cc(Br)ccc12.
What is the InChIKey of 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is JXTIWWMZFJEWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2.C8H3BrO3/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12;9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H,(H,10,12)(H,11,13);1-3H.
What are the key properties of 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione?
5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 468.06 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 159055107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).