cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H12O9 — CID 159700573

IUPACcyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H8O7.C6H4O2/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
InChIKeyMXOKLRFAECFONE-UHFFFAOYSA-N
MW300.22 g/mol
LogP-1.00
Rot. Bonds5

About cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159700573) has the molecular formula C12H12O9 and a molecular weight of 300.22 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID159700573
Molecular FormulaC12H12O9
Molecular Weight300.22 g/mol
Exact Mass300.05
IUPAC Namecyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H8O7.C6H4O2/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
InChIKeyMXOKLRFAECFONE-UHFFFAOYSA-N
XLogP-1.00
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-tricarboxylic acid 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 cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159700573) is cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MXOKLRFAECFONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H4O2/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.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 300.22 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159700573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).