potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)

C18H6KO10- — CID 59303424

IUPACpotassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
SMILESO=C([O-])c1ccc2c(c1)C(=O)OC2=O.O=C([O-])c1ccc2c(c1)C(=O)OC2=O.[K+]
InChIInChI=1S/2C9H4O5.K/c2*10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;/h2*1-3H,(H,10,11);/q;;+1/p-2
InChIKeyNMPMFGZLSNAOFP-UHFFFAOYSA-L
MW421.33 g/mol
LogP-4.27
Rot. Bonds2

About potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)

potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate) (PubChem CID 59303424) has the molecular formula C18H6KO10- and a molecular weight of 421.33 g/mol. Its IUPAC name is potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate).

Molecular Properties

Compound Namepotassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
PubChem CID59303424
Molecular FormulaC18H6KO10-
Molecular Weight421.33 g/mol
Exact Mass420.96
IUPAC Namepotassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
SMILESO=C([O-])c1ccc2c(c1)C(=O)OC2=O.O=C([O-])c1ccc2c(c1)C(=O)OC2=O.[K+]
InChIInChI=1S/2C9H4O5.K/c2*10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;/h2*1-3H,(H,10,11);/q;;+1/p-2
InChIKeyNMPMFGZLSNAOFP-UHFFFAOYSA-L
XLogP-4.27
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 5-4.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)?
The IUPAC name of potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate) (CID 59303424) is potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate).
What is the SMILES notation for potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)?
The canonical SMILES for potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate) is O=C([O-])c1ccc2c(c1)C(=O)OC2=O.O=C([O-])c1ccc2c(c1)C(=O)OC2=O.[K+].
What is the InChIKey of potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)?
The InChIKey is NMPMFGZLSNAOFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H4O5.K/c2*10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;/h2*1-3H,(H,10,11);/q;;+1/p-2.
What are the key properties of potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)?
potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate) has a molecular weight of 421.33 g/mol, XLogP of -4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate) is sourced from PubChem (CID 59303424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).