potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

C15H7KO6 — CID 42646236

IUPACpotassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[K+]
InChIInChI=1S/C15H8O6.K/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);/q;+1/p-1
InChIKeyLWPGRSNVEOCTSS-UHFFFAOYSA-M
MW322.31 g/mol
LogP-2.76
Rot. Bonds1

About potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 42646236) has the molecular formula C15H7KO6 and a molecular weight of 322.31 g/mol. Its IUPAC name is potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namepotassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID42646236
Molecular FormulaC15H7KO6
Molecular Weight322.31 g/mol
Exact Mass321.99
IUPAC Namepotassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[K+]
InChIInChI=1S/C15H8O6.K/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);/q;+1/p-1
InChIKeyLWPGRSNVEOCTSS-UHFFFAOYSA-M
XLogP-2.76
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-2.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
CID 146156489
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 70686583
4,5-dihydroxy-9-methylidene-10-oxoanthracene-2-carboxylic acid
CID 89319267
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
CID 168785712
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 90871622

Frequently Asked Questions

What is the IUPAC name of potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 42646236) is potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[K+].
What is the InChIKey of potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LWPGRSNVEOCTSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8O6.K/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);/q;+1/p-1.
What are the key properties of potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 322.31 g/mol, XLogP of -2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 42646236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).