9,10-dioxoanthracene-1,4-dicarboxylic acid

C16H8O6 — CID 3100909

IUPAC9,10-dioxoanthracene-1,4-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)(H,21,22)
InChIKeyODJXGZPKDAAQIH-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.86
Rot. Bonds2

About 9,10-dioxoanthracene-1,4-dicarboxylic acid

9,10-dioxoanthracene-1,4-dicarboxylic acid (PubChem CID 3100909) has the molecular formula C16H8O6 and a molecular weight of 296.23 g/mol. Its IUPAC name is 9,10-dioxoanthracene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-dioxoanthracene-1,4-dicarboxylic acid
PubChem CID3100909
Molecular FormulaC16H8O6
Molecular Weight296.23 g/mol
Exact Mass296.03
IUPAC Name9,10-dioxoanthracene-1,4-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)(H,21,22)
InChIKeyODJXGZPKDAAQIH-UHFFFAOYSA-N
XLogP1.86
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-1,4-dicarboxylic acid?
The IUPAC name of 9,10-dioxoanthracene-1,4-dicarboxylic acid (CID 3100909) is 9,10-dioxoanthracene-1,4-dicarboxylic acid.
What is the SMILES notation for 9,10-dioxoanthracene-1,4-dicarboxylic acid?
The canonical SMILES for 9,10-dioxoanthracene-1,4-dicarboxylic acid is O=C(O)c1ccc(C(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10-dioxoanthracene-1,4-dicarboxylic acid?
The InChIKey is ODJXGZPKDAAQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 9,10-dioxoanthracene-1,4-dicarboxylic acid?
9,10-dioxoanthracene-1,4-dicarboxylic acid has a molecular weight of 296.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-1,4-dicarboxylic acid is sourced from PubChem (CID 3100909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).