lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile

C9H6F3LiN4O3 — CID 139042247

IUPAClithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
SMILESCOC(=O)OC.N#Cc1nc(C(F)(F)F)[n-]c1C#N.[Li+]
InChIInChI=1S/C6F3N4.C3H6O3.Li/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;1-5-3(4)6-2;/h;1-2H3;/q-1;;+1
InChIKeyNIUGDBQWJLGHCQ-UHFFFAOYSA-N
MW282.11 g/mol
LogP-1.80
Rot. Bonds

About lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile

lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile (PubChem CID 139042247) has the molecular formula C9H6F3LiN4O3 and a molecular weight of 282.11 g/mol. Its IUPAC name is lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile.

Molecular Properties

Compound Namelithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
PubChem CID139042247
Molecular FormulaC9H6F3LiN4O3
Molecular Weight282.11 g/mol
Exact Mass282.06
IUPAC Namelithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
SMILESCOC(=O)OC.N#Cc1nc(C(F)(F)F)[n-]c1C#N.[Li+]
InChIInChI=1S/C6F3N4.C3H6O3.Li/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;1-5-3(4)6-2;/h;1-2H3;/q-1;;+1
InChIKeyNIUGDBQWJLGHCQ-UHFFFAOYSA-N
XLogP-1.80
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
The IUPAC name of lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile (CID 139042247) is lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile.
What is the SMILES notation for lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
The canonical SMILES for lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile is COC(=O)OC.N#Cc1nc(C(F)(F)F)[n-]c1C#N.[Li+].
What is the InChIKey of lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
The InChIKey is NIUGDBQWJLGHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F3N4.C3H6O3.Li/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;1-5-3(4)6-2;/h;1-2H3;/q-1;;+1.
What are the key properties of lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile has a molecular weight of 282.11 g/mol, XLogP of -1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dimethyl carbonate;2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile is sourced from PubChem (CID 139042247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).