4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

C15H8O6 — CID 10168

IUPAC4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
InChIKeyFCDLCPWAQCPTKC-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.57
Rot. Bonds1

About 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 10168) has the molecular formula C15H8O6 and a molecular weight of 284.22 g/mol. Its IUPAC name is 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID10168
Molecular FormulaC15H8O6
Molecular Weight284.22 g/mol
Exact Mass284.03
IUPAC Name4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
InChIKeyFCDLCPWAQCPTKC-UHFFFAOYSA-N
XLogP1.57
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 10168) is 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is FCDLCPWAQCPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21).
What are the key properties of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 284.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 10168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).