barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate

C6H2BaO6 — CID 45048930

IUPACbarium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate
SMILESO=C1C(=O)C(=O)C([O-])C([O-])C1=O.[Ba+2]
InChIInChI=1S/C6H2O6.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-2H;/q-2;+2
InChIKeyMEKOENHWVFJRKP-UHFFFAOYSA-N
MW307.40 g/mol
LogP-4.65
Rot. Bonds

About barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate

barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate (PubChem CID 45048930) has the molecular formula C6H2BaO6 and a molecular weight of 307.40 g/mol. Its IUPAC name is barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate.

Molecular Properties

Compound Namebarium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate
PubChem CID45048930
Molecular FormulaC6H2BaO6
Molecular Weight307.40 g/mol
Exact Mass307.89
IUPAC Namebarium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate
SMILESO=C1C(=O)C(=O)C([O-])C([O-])C1=O.[Ba+2]
InChIInChI=1S/C6H2O6.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-2H;/q-2;+2
InChIKeyMEKOENHWVFJRKP-UHFFFAOYSA-N
XLogP-4.65
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-4.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate 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 barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate?
The IUPAC name of barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate (CID 45048930) is barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate.
What is the SMILES notation for barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate?
The canonical SMILES for barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate is O=C1C(=O)C(=O)C([O-])C([O-])C1=O.[Ba+2].
What is the InChIKey of barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate?
The InChIKey is MEKOENHWVFJRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2O6.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-2H;/q-2;+2.
What are the key properties of barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate?
barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate has a molecular weight of 307.40 g/mol, XLogP of -4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3,4,5,6-tetraoxocyclohexane-1,2-diolate is sourced from PubChem (CID 45048930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).