2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid

C11H15NO5 — CID 68836420

IUPAC2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid
SMILESCOC(Cc1cc(C(=O)O)ccn1)(OC)OC
InChIInChI=1S/C11H15NO5/c1-15-11(16-2,17-3)7-9-6-8(10(13)14)4-5-12-9/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyFRFDVGXQUMKUHI-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.92
Rot. Bonds6

About 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid

2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid (PubChem CID 68836420) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid
PubChem CID68836420
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid
SMILESCOC(Cc1cc(C(=O)O)ccn1)(OC)OC
InChIInChI=1S/C11H15NO5/c1-15-11(16-2,17-3)7-9-6-8(10(13)14)4-5-12-9/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyFRFDVGXQUMKUHI-UHFFFAOYSA-N
XLogP0.92
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
2-[[ethyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 122629206
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-(pyrrol-1-ylmethyl)pyridine-4-carboxylic acid
CID 114324425
2-[[(2-amino-3-methoxypropanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277599
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277666
2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114474614
2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277490
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
2-(2,2-dimethylpropoxy)pyridine-4-carboxylic acid
CID 91151516

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid (CID 68836420) is 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid is COC(Cc1cc(C(=O)O)ccn1)(OC)OC.
What is the InChIKey of 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid?
The InChIKey is FRFDVGXQUMKUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-15-11(16-2,17-3)7-9-6-8(10(13)14)4-5-12-9/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid?
2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trimethoxyethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 68836420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).