sodium dioxalooxyborinate

C4H2BNaO9 — CID 174107794

IUPACsodium dioxalooxyborinate
SMILESO=C(O)C(=O)OB([O-])OC(=O)C(=O)O.[Na+]
InChIInChI=1S/C4H2BO9.Na/c6-1(7)3(10)13-5(12)14-4(11)2(8)9;/h(H,6,7)(H,8,9);/q-1;+1
InChIKeyZHQIJGCIRDKVMM-UHFFFAOYSA-N
MW227.85 g/mol
LogP-6.41
Rot. Bonds2

About sodium dioxalooxyborinate

sodium dioxalooxyborinate (PubChem CID 174107794) has the molecular formula C4H2BNaO9 and a molecular weight of 227.85 g/mol. Its IUPAC name is sodium dioxalooxyborinate.

Molecular Properties

Compound Namesodium dioxalooxyborinate
PubChem CID174107794
Molecular FormulaC4H2BNaO9
Molecular Weight227.85 g/mol
Exact Mass227.97
IUPAC Namesodium dioxalooxyborinate
SMILESO=C(O)C(=O)OB([O-])OC(=O)C(=O)O.[Na+]
InChIInChI=1S/C4H2BO9.Na/c6-1(7)3(10)13-5(12)14-4(11)2(8)9;/h(H,6,7)(H,8,9);/q-1;+1
InChIKeyZHQIJGCIRDKVMM-UHFFFAOYSA-N
XLogP-6.41
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.85
LogP ≤ 5-6.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy(oxalooxy)boranyl]oxy-2-oxoacetic acid;silver
CID 175112898
potassium;2-boronooxy-2-oxoacetic acid;hydride
CID 174711104
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
sodium;dihydrogen borate;bis(propanedioic acid)
CID 160825779
dodecasodium;acetic acid;tetraborate
CID 157209922
copper;hydrogen borate;oxalic acid
CID 175216569
lithium;barium(2+);oxalic acid;borate
CID 159665648
potassium;sodium;carbonic acid;hydrogen borate
CID 157407126
trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)
CID 140971891
2-dithiocyanatooxyboranyloxy-2-oxoacetic acid
CID 175298362
dodecasodium;hydrogen peroxide;tetraborate
CID 174379547

Frequently Asked Questions

What is the IUPAC name of sodium dioxalooxyborinate?
The IUPAC name of sodium dioxalooxyborinate (CID 174107794) is sodium dioxalooxyborinate.
What is the SMILES notation for sodium dioxalooxyborinate?
The canonical SMILES for sodium dioxalooxyborinate is O=C(O)C(=O)OB([O-])OC(=O)C(=O)O.[Na+].
What is the InChIKey of sodium dioxalooxyborinate?
The InChIKey is ZHQIJGCIRDKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BO9.Na/c6-1(7)3(10)13-5(12)14-4(11)2(8)9;/h(H,6,7)(H,8,9);/q-1;+1.
What are the key properties of sodium dioxalooxyborinate?
sodium dioxalooxyborinate has a molecular weight of 227.85 g/mol, XLogP of -6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dioxalooxyborinate is sourced from PubChem (CID 174107794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).