trilithium;oxalyl dicyanide;borate

C4BLi3N2O5 — CID 175528192

IUPACtrilithium;oxalyl dicyanide;borate
SMILESN#CC(=O)C(=O)C#N.[Li+].[Li+].[Li+].[O-]B([O-])[O-]
InChIInChI=1S/C4N2O2.BO3.3Li/c5-1-3(7)4(8)2-6;2-1(3)4;;;/q;-3;3*+1
InChIKeyDPXGIBUIJPIFSI-UHFFFAOYSA-N
MW187.69 g/mol
LogP-13.76
Rot. Bonds1

About trilithium;oxalyl dicyanide;borate

trilithium;oxalyl dicyanide;borate (PubChem CID 175528192) has the molecular formula C4BLi3N2O5 and a molecular weight of 187.69 g/mol. Its IUPAC name is trilithium;oxalyl dicyanide;borate.

Molecular Properties

Compound Nametrilithium;oxalyl dicyanide;borate
PubChem CID175528192
Molecular FormulaC4BLi3N2O5
Molecular Weight187.69 g/mol
Exact Mass188.04
IUPAC Nametrilithium;oxalyl dicyanide;borate
SMILESN#CC(=O)C(=O)C#N.[Li+].[Li+].[Li+].[O-]B([O-])[O-]
InChIInChI=1S/C4N2O2.BO3.3Li/c5-1-3(7)4(8)2-6;2-1(3)4;;;/q;-3;3*+1
InChIKeyDPXGIBUIJPIFSI-UHFFFAOYSA-N
XLogP-13.76
TPSA150.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.69
LogP ≤ 5-13.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trilithium;oxalyl dicyanide;borate?
The IUPAC name of trilithium;oxalyl dicyanide;borate (CID 175528192) is trilithium;oxalyl dicyanide;borate.
What is the SMILES notation for trilithium;oxalyl dicyanide;borate?
The canonical SMILES for trilithium;oxalyl dicyanide;borate is N#CC(=O)C(=O)C#N.[Li+].[Li+].[Li+].[O-]B([O-])[O-].
What is the InChIKey of trilithium;oxalyl dicyanide;borate?
The InChIKey is DPXGIBUIJPIFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4N2O2.BO3.3Li/c5-1-3(7)4(8)2-6;2-1(3)4;;;/q;-3;3*+1.
What are the key properties of trilithium;oxalyl dicyanide;borate?
trilithium;oxalyl dicyanide;borate has a molecular weight of 187.69 g/mol, XLogP of -13.76, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;oxalyl dicyanide;borate is sourced from PubChem (CID 175528192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).