2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid

C15H8O6 — CID 68853397

IUPAC2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2C(=O)O
InChIInChI=1S/C15H8O6/c16-9-5-8-10(11(14(9)19)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)
InChIKeyNMUCSHYWYUENRY-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.57
Rot. Bonds1

About 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid

2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid (PubChem CID 68853397) has the molecular formula C15H8O6 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
PubChem CID68853397
Molecular FormulaC15H8O6
Molecular Weight284.22 g/mol
Exact Mass284.03
IUPAC Name2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2C(=O)O
InChIInChI=1S/C15H8O6/c16-9-5-8-10(11(14(9)19)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)
InChIKeyNMUCSHYWYUENRY-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'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Emodin
CID 3220
Alizarin
CID 6293
Rhein
CID 10168
Purpurin anthraquinone
CID 6683
Quinizarin
CID 6688
3-Hydroxy-2-naphthoic acid
CID 7104
1-Hydroxyanthraquinone
CID 8512
Lucidin
CID 10163
Quinalizarin
CID 5004
2,6-Dihydroxyanthraquinone
CID 6776
Anthrarufin
CID 8328
1,4-Dihydroxy-2-naphthoic acid
CID 671

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid?
The IUPAC name of 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid (CID 68853397) is 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid is O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2C(=O)O.
What is the InChIKey of 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid?
The InChIKey is NMUCSHYWYUENRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O6/c16-9-5-8-10(11(14(9)19)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21).
What are the key properties of 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid?
2,3-dihydroxy-9,10-dioxoanthracene-1-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 2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid is sourced from PubChem (CID 68853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).