5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione

C6H4Br2O4 — CID 70130077

IUPAC5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione
SMILESO=C1C(O)=CC(=O)C(O)(Br)C1Br
InChIInChI=1S/C6H4Br2O4/c7-5-4(11)2(9)1-3(10)6(5,8)12/h1,5,9,12H
InChIKeyXZKFWUAAPSOKQO-UHFFFAOYSA-N
MW299.90 g/mol
LogP0.43
Rot. Bonds

About 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione

5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione (PubChem CID 70130077) has the molecular formula C6H4Br2O4 and a molecular weight of 299.90 g/mol. Its IUPAC name is 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione
PubChem CID70130077
Molecular FormulaC6H4Br2O4
Molecular Weight299.90 g/mol
Exact Mass297.85
IUPAC Name5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione
SMILESO=C1C(O)=CC(=O)C(O)(Br)C1Br
InChIInChI=1S/C6H4Br2O4/c7-5-4(11)2(9)1-3(10)6(5,8)12/h1,5,9,12H
InChIKeyXZKFWUAAPSOKQO-UHFFFAOYSA-N
XLogP0.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.90
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-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 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione?
The IUPAC name of 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione (CID 70130077) is 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione?
The canonical SMILES for 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione is O=C1C(O)=CC(=O)C(O)(Br)C1Br.
What is the InChIKey of 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione?
The InChIKey is XZKFWUAAPSOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2O4/c7-5-4(11)2(9)1-3(10)6(5,8)12/h1,5,9,12H.
What are the key properties of 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione?
5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione has a molecular weight of 299.90 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2,5-dihydroxycyclohex-2-ene-1,4-dione is sourced from PubChem (CID 70130077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).