9,10-dioxoanthracene-1,2,6-tricarboxylic acid

C17H8O8 — CID 150170730

IUPAC9,10-dioxoanthracene-1,2,6-tricarboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1C2=O
InChIInChI=1S/C17H8O8/c18-13-8-3-4-9(16(22)23)12(17(24)25)11(8)14(19)7-2-1-6(15(20)21)5-10(7)13/h1-5H,(H,20,21)(H,22,23)(H,24,25)
InChIKeyFJJMVDLUDRUQNW-UHFFFAOYSA-N
MW340.24 g/mol
LogP1.56
Rot. Bonds3

About 9,10-dioxoanthracene-1,2,6-tricarboxylic acid

9,10-dioxoanthracene-1,2,6-tricarboxylic acid (PubChem CID 150170730) has the molecular formula C17H8O8 and a molecular weight of 340.24 g/mol. Its IUPAC name is 9,10-dioxoanthracene-1,2,6-tricarboxylic acid.

Molecular Properties

Compound Name9,10-dioxoanthracene-1,2,6-tricarboxylic acid
PubChem CID150170730
Molecular FormulaC17H8O8
Molecular Weight340.24 g/mol
Exact Mass340.02
IUPAC Name9,10-dioxoanthracene-1,2,6-tricarboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1C2=O
InChIInChI=1S/C17H8O8/c18-13-8-3-4-9(16(22)23)12(17(24)25)11(8)14(19)7-2-1-6(15(20)21)5-10(7)13/h1-5H,(H,20,21)(H,22,23)(H,24,25)
InChIKeyFJJMVDLUDRUQNW-UHFFFAOYSA-N
XLogP1.56
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
2-benzoyl-9-oxofluorene-1-carboxylic acid
CID 165349284
1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
CID 142641677
9,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid
CID 144801520
3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid
CID 54553932
7-formyloxy-9-oxofluorene-2-carboxylic acid
CID 58307545
9,10-dioxo-6-piperidin-1-ylanthracene-2-carboxylic acid
CID 154125331
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-1,2,6-tricarboxylic acid?
The IUPAC name of 9,10-dioxoanthracene-1,2,6-tricarboxylic acid (CID 150170730) is 9,10-dioxoanthracene-1,2,6-tricarboxylic acid.
What is the SMILES notation for 9,10-dioxoanthracene-1,2,6-tricarboxylic acid?
The canonical SMILES for 9,10-dioxoanthracene-1,2,6-tricarboxylic acid is O=C(O)c1ccc2c(c1)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1C2=O.
What is the InChIKey of 9,10-dioxoanthracene-1,2,6-tricarboxylic acid?
The InChIKey is FJJMVDLUDRUQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O8/c18-13-8-3-4-9(16(22)23)12(17(24)25)11(8)14(19)7-2-1-6(15(20)21)5-10(7)13/h1-5H,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 9,10-dioxoanthracene-1,2,6-tricarboxylic acid?
9,10-dioxoanthracene-1,2,6-tricarboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-1,2,6-tricarboxylic acid is sourced from PubChem (CID 150170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).