lithium;aziridine-2-carboxylate;sulfuric acid

C3H6LiNO6S — CID 88734415

IUPAClithium;aziridine-2-carboxylate;sulfuric acid
SMILESO=C([O-])C1CN1.O=S(=O)(O)O.[Li+]
InChIInChI=1S/C3H5NO2.Li.H2O4S/c5-3(6)2-1-4-2;;1-5(2,3)4/h2,4H,1H2,(H,5,6);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyXWRXMXGKEKLOGZ-UHFFFAOYSA-M
MW191.09 g/mol
LogP-5.94
Rot. Bonds1

About lithium;aziridine-2-carboxylate;sulfuric acid

lithium;aziridine-2-carboxylate;sulfuric acid (PubChem CID 88734415) has the molecular formula C3H6LiNO6S and a molecular weight of 191.09 g/mol. Its IUPAC name is lithium;aziridine-2-carboxylate;sulfuric acid.

Molecular Properties

Compound Namelithium;aziridine-2-carboxylate;sulfuric acid
PubChem CID88734415
Molecular FormulaC3H6LiNO6S
Molecular Weight191.09 g/mol
Exact Mass191.01
IUPAC Namelithium;aziridine-2-carboxylate;sulfuric acid
SMILESO=C([O-])C1CN1.O=S(=O)(O)O.[Li+]
InChIInChI=1S/C3H5NO2.Li.H2O4S/c5-3(6)2-1-4-2;;1-5(2,3)4/h2,4H,1H2,(H,5,6);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyXWRXMXGKEKLOGZ-UHFFFAOYSA-M
XLogP-5.94
TPSA136.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.09
LogP ≤ 5-5.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;aziridine-2-carboxylate;sulfuric acid?
The IUPAC name of lithium;aziridine-2-carboxylate;sulfuric acid (CID 88734415) is lithium;aziridine-2-carboxylate;sulfuric acid.
What is the SMILES notation for lithium;aziridine-2-carboxylate;sulfuric acid?
The canonical SMILES for lithium;aziridine-2-carboxylate;sulfuric acid is O=C([O-])C1CN1.O=S(=O)(O)O.[Li+].
What is the InChIKey of lithium;aziridine-2-carboxylate;sulfuric acid?
The InChIKey is XWRXMXGKEKLOGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO2.Li.H2O4S/c5-3(6)2-1-4-2;;1-5(2,3)4/h2,4H,1H2,(H,5,6);;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of lithium;aziridine-2-carboxylate;sulfuric acid?
lithium;aziridine-2-carboxylate;sulfuric acid has a molecular weight of 191.09 g/mol, XLogP of -5.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;aziridine-2-carboxylate;sulfuric acid is sourced from PubChem (CID 88734415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).