lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate

C10H6F6LiNO3 — CID 10086622

IUPAClithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[c-]c(OC)nc1C(F)(F)F.[Li+]
InChIInChI=1S/C10H6F6NO3.Li/c1-19-5-3-4(9(11,12)13)6(8(18)20-2)7(17-5)10(14,15)16;/h1-2H3;/q-1;+1
InChIKeySYMMIOGEOAGXMY-UHFFFAOYSA-N
MW309.09 g/mol
LogP-0.28
Rot. Bonds2

About lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate

lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate (PubChem CID 10086622) has the molecular formula C10H6F6LiNO3 and a molecular weight of 309.09 g/mol. Its IUPAC name is lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate.

Molecular Properties

Compound Namelithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate
PubChem CID10086622
Molecular FormulaC10H6F6LiNO3
Molecular Weight309.09 g/mol
Exact Mass309.04
IUPAC Namelithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[c-]c(OC)nc1C(F)(F)F.[Li+]
InChIInChI=1S/C10H6F6NO3.Li/c1-19-5-3-4(9(11,12)13)6(8(18)20-2)7(17-5)10(14,15)16;/h1-2H3;/q-1;+1
InChIKeySYMMIOGEOAGXMY-UHFFFAOYSA-N
XLogP-0.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-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 methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate?
The IUPAC name of lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate (CID 10086622) is lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate.
What is the SMILES notation for lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate?
The canonical SMILES for lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate is COC(=O)c1c(C(F)(F)F)[c-]c(OC)nc1C(F)(F)F.[Li+].
What is the InChIKey of lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate?
The InChIKey is SYMMIOGEOAGXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6NO3.Li/c1-19-5-3-4(9(11,12)13)6(8(18)20-2)7(17-5)10(14,15)16;/h1-2H3;/q-1;+1.
What are the key properties of lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate?
lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate has a molecular weight of 309.09 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methyl 2-methoxy-4,6-bis(trifluoromethyl)-3H-pyridin-3-ide-5-carboxylate is sourced from PubChem (CID 10086622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).