bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium

C14H12N2O8 — CID 139061188

IUPACbis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C2H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*3-1(4)2(5)6/h1-8H;2*(H,3,4)(H,5,6)
InChIKeyKYSHVTKBZCXFDI-UHFFFAOYSA-N
MW336.26 g/mol
LogP-3.38
Rot. Bonds1

About bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium

bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium (PubChem CID 139061188) has the molecular formula C14H12N2O8 and a molecular weight of 336.26 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium
PubChem CID139061188
Molecular FormulaC14H12N2O8
Molecular Weight336.26 g/mol
Exact Mass336.06
IUPAC Namebis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C2H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*3-1(4)2(5)6/h1-8H;2*(H,3,4)(H,5,6)
InChIKeyKYSHVTKBZCXFDI-UHFFFAOYSA-N
XLogP-3.38
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-3.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium (CID 139061188) is bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium is O=C([O-])C(=O)O.O=C([O-])C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium?
The InChIKey is KYSHVTKBZCXFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C2H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*3-1(4)2(5)6/h1-8H;2*(H,3,4)(H,5,6).
What are the key properties of bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium?
bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium has a molecular weight of 336.26 g/mol, XLogP of -3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);4-pyridin-1-ium-4-ylpyridin-1-ium is sourced from PubChem (CID 139061188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).