lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one

C6H6LiNO2 — CID 177489345

IUPAClithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one
SMILESC=C=[C-]N1CCOC1=O.[Li+]
InChIInChI=1S/C6H6NO2.Li/c1-2-3-7-4-5-9-6(7)8;/h1,4-5H2;/q-1;+1
InChIKeyLKKQMEXYLJMIFR-UHFFFAOYSA-N
MW131.06 g/mol
LogP-2.46
Rot. Bonds1

About lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one

lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one (PubChem CID 177489345) has the molecular formula C6H6LiNO2 and a molecular weight of 131.06 g/mol. Its IUPAC name is lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namelithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one
PubChem CID177489345
Molecular FormulaC6H6LiNO2
Molecular Weight131.06 g/mol
Exact Mass131.06
IUPAC Namelithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one
SMILESC=C=[C-]N1CCOC1=O.[Li+]
InChIInChI=1S/C6H6NO2.Li/c1-2-3-7-4-5-9-6(7)8;/h1,4-5H2;/q-1;+1
InChIKeyLKKQMEXYLJMIFR-UHFFFAOYSA-N
XLogP-2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.06
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one?
The IUPAC name of lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one (CID 177489345) is lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one.
What is the SMILES notation for lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one?
The canonical SMILES for lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one is C=C=[C-]N1CCOC1=O.[Li+].
What is the InChIKey of lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one?
The InChIKey is LKKQMEXYLJMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO2.Li/c1-2-3-7-4-5-9-6(7)8;/h1,4-5H2;/q-1;+1.
What are the key properties of lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one?
lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one has a molecular weight of 131.06 g/mol, XLogP of -2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-propa-1,2-dienyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 177489345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).