4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid

C14H17NO4Si — CID 68824594

IUPAC4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)ncc1C#C[Si](C)(C)C
InChIInChI=1S/C14H17NO4Si/c1-5-19-14(18)11-8-12(13(16)17)15-9-10(11)6-7-20(2,3)4/h8-9H,5H2,1-4H3,(H,16,17)
InChIKeyGIEIFMYHKGAZFC-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.19
Rot. Bonds3

About 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid

4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid (PubChem CID 68824594) has the molecular formula C14H17NO4Si and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid
PubChem CID68824594
Molecular FormulaC14H17NO4Si
Molecular Weight291.38 g/mol
Exact Mass291.09
IUPAC Name4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)ncc1C#C[Si](C)(C)C
InChIInChI=1S/C14H17NO4Si/c1-5-19-14(18)11-8-12(13(16)17)15-9-10(11)6-7-20(2,3)4/h8-9H,5H2,1-4H3,(H,16,17)
InChIKeyGIEIFMYHKGAZFC-UHFFFAOYSA-N
XLogP2.19
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
CID 58688773
4-O-ethyl 2-O,5-O-dimethyl pyridine-2,4,5-tricarboxylate
CID 23171065
ethyl 2,6-bis(2-trimethylsilylethynyl)pyridine-4-carboxylate
CID 155292927
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
6-amino-5-ethoxycarbonylpyridine-3-carboxylic acid
CID 170903103
4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid
CID 170902022
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 2-[2-(2-trimethylsilylethynyl)phenoxy]acetate
CID 57415176
ethyl N-[4-methyl-2-(2-trimethylsilylethynyl)phenyl]carbamate
CID 58475259

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid (CID 68824594) is 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid is CCOC(=O)c1cc(C(=O)O)ncc1C#C[Si](C)(C)C.
What is the InChIKey of 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid?
The InChIKey is GIEIFMYHKGAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4Si/c1-5-19-14(18)11-8-12(13(16)17)15-9-10(11)6-7-20(2,3)4/h8-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid?
4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 68824594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).