cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)

C12H9O9Ru — CID 159597762

IUPACcyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1C=CC(=O)C=C1.[Ru+3]
InChIInChI=1S/C6H8O7.C6H4O2.Ru/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-5-1-2-6(8)4-3-5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H;/q;;+3/p-3
InChIKeyMLBNQJPSFOZXNF-UHFFFAOYSA-K
MW398.27 g/mol
LogP-5.00
Rot. Bonds5

About cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)

cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+) (PubChem CID 159597762) has the molecular formula C12H9O9Ru and a molecular weight of 398.27 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+).

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)
PubChem CID159597762
Molecular FormulaC12H9O9Ru
Molecular Weight398.27 g/mol
Exact Mass398.93
IUPAC Namecyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1C=CC(=O)C=C1.[Ru+3]
InChIInChI=1S/C6H8O7.C6H4O2.Ru/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-5-1-2-6(8)4-3-5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H;/q;;+3/p-3
InChIKeyMLBNQJPSFOZXNF-UHFFFAOYSA-K
XLogP-5.00
TPSA174.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 5-5.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+) with MolForge

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Related Compounds

2-[2-(3,6-Dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 54498950
2-Hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70394725
Cyclobutene-1-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87502917
Cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158776946
Cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159700573
2-Hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
CID 160571705
Trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate
CID 160728669
2-Hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 160959715

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+) (CID 159597762) is cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+).
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1C=CC(=O)C=C1.[Ru+3].
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)?
The InChIKey is MLBNQJPSFOZXNF-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.C6H4O2.Ru/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-5-1-2-6(8)4-3-5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H;/q;;+3/p-3.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)?
cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+) has a molecular weight of 398.27 g/mol, XLogP of -5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+) is sourced from PubChem (CID 159597762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).