lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate

C8H6BBrLiNO11 — CID 174924188

IUPAClithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate
SMILESO=C(O)C(=O)OB([O-])OC(=O)C(=O)O.O=C1CCC(=O)N1Br.[Li+]
InChIInChI=1S/C4H2BO9.C4H4BrNO2.Li/c6-1(7)3(10)13-5(12)14-4(11)2(8)9;5-6-3(7)1-2-4(6)8;/h(H,6,7)(H,8,9);1-2H2;/q-1;;+1
InChIKeyNVCYLRNOHOSODZ-UHFFFAOYSA-N
MW389.79 g/mol
LogP-5.96
Rot. Bonds2

About lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate

lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate (PubChem CID 174924188) has the molecular formula C8H6BBrLiNO11 and a molecular weight of 389.79 g/mol. Its IUPAC name is lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate.

Molecular Properties

Compound Namelithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate
PubChem CID174924188
Molecular FormulaC8H6BBrLiNO11
Molecular Weight389.79 g/mol
Exact Mass388.94
IUPAC Namelithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate
SMILESO=C(O)C(=O)OB([O-])OC(=O)C(=O)O.O=C1CCC(=O)N1Br.[Li+]
InChIInChI=1S/C4H2BO9.C4H4BrNO2.Li/c6-1(7)3(10)13-5(12)14-4(11)2(8)9;5-6-3(7)1-2-4(6)8;/h(H,6,7)(H,8,9);1-2H2;/q-1;;+1
InChIKeyNVCYLRNOHOSODZ-UHFFFAOYSA-N
XLogP-5.96
TPSA187.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 5-5.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium dioxalooxyborinate
CID 174107794
1-bromopyrrolidine-2,5-dione;propan-2-one
CID 23350280
1-bromopyrrolidine-2,5-dione;hydroiodide
CID 172714463
1-bromopyrrolidine-2,5-dione;λ2-stannane
CID 174907562
2-[hydroxy(oxalooxy)boranyl]oxy-2-oxoacetic acid;silver
CID 175112898
1-aminopyrrolidine-2,5-dione;1-bromopyrrolidine-2,5-dione;hydrochloride
CID 158728774
1-bromopyrrolidine-2,5-dione;1-chloropyrrolidine-2,5-dione;1-iodopyrrolidine-2,5-dione
CID 159582577
carbonic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrolidine-2,5-dione
CID 52987775
2,4,6-tris(2,5-dioxopyrrolidin-1-yl)benzene-1,3,5-tricarboxylate
CID 135741227
4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione
CID 175371153
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 67414424

Frequently Asked Questions

What is the IUPAC name of lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate?
The IUPAC name of lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate (CID 174924188) is lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate.
What is the SMILES notation for lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate?
The canonical SMILES for lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate is O=C(O)C(=O)OB([O-])OC(=O)C(=O)O.O=C1CCC(=O)N1Br.[Li+].
What is the InChIKey of lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate?
The InChIKey is NVCYLRNOHOSODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BO9.C4H4BrNO2.Li/c6-1(7)3(10)13-5(12)14-4(11)2(8)9;5-6-3(7)1-2-4(6)8;/h(H,6,7)(H,8,9);1-2H2;/q-1;;+1.
What are the key properties of lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate?
lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate has a molecular weight of 389.79 g/mol, XLogP of -5.96, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-bromopyrrolidine-2,5-dione;dioxalooxyborinate is sourced from PubChem (CID 174924188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).