lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate

C3BrLiN2O3 — CID 171397154

IUPAClithium 5-bromo-1,3,4-oxadiazole-2-carboxylate
SMILESO=C([O-])c1nnc(Br)o1.[Li+]
InChIInChI=1S/C3HBrN2O3.Li/c4-3-6-5-1(9-3)2(7)8;/h(H,7,8);/q;+1/p-1
InChIKeyLCSQKCFEPGDDMV-UHFFFAOYSA-M
MW198.89 g/mol
LogP-3.80
Rot. Bonds1

About lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate

lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate (PubChem CID 171397154) has the molecular formula C3BrLiN2O3 and a molecular weight of 198.89 g/mol. Its IUPAC name is lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namelithium 5-bromo-1,3,4-oxadiazole-2-carboxylate
PubChem CID171397154
Molecular FormulaC3BrLiN2O3
Molecular Weight198.89 g/mol
Exact Mass197.93
IUPAC Namelithium 5-bromo-1,3,4-oxadiazole-2-carboxylate
SMILESO=C([O-])c1nnc(Br)o1.[Li+]
InChIInChI=1S/C3HBrN2O3.Li/c4-3-6-5-1(9-3)2(7)8;/h(H,7,8);/q;+1/p-1
InChIKeyLCSQKCFEPGDDMV-UHFFFAOYSA-M
XLogP-3.80
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.89
LogP ≤ 5-3.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate (CID 171397154) is lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate is O=C([O-])c1nnc(Br)o1.[Li+].
What is the InChIKey of lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is LCSQKCFEPGDDMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HBrN2O3.Li/c4-3-6-5-1(9-3)2(7)8;/h(H,7,8);/q;+1/p-1.
What are the key properties of lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate?
lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 198.89 g/mol, XLogP of -3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-bromo-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 171397154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).