1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione

C14H8Br2O4 — CID 10662

IUPAC1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIInChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H
InChIKeyAAOYLOCWJSLLJU-UHFFFAOYSA-N
MW400.02 g/mol
LogP3.69
Rot. Bonds3

About 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione

1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione (PubChem CID 10662) has the molecular formula C14H8Br2O4 and a molecular weight of 400.02 g/mol. Its IUPAC name is 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione
PubChem CID10662
Molecular FormulaC14H8Br2O4
Molecular Weight400.02 g/mol
Exact Mass397.88
IUPAC Name1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIInChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H
InChIKeyAAOYLOCWJSLLJU-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione (CID 10662) is 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione is O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O.
What is the InChIKey of 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione?
The InChIKey is AAOYLOCWJSLLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H.
What are the key properties of 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione?
1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione has a molecular weight of 400.02 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 10662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).