ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate

C9H11NO4 — CID 119084800

IUPACethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(CO)[nH]1
InChIInChI=1S/C9H11NO4/c1-2-14-9(13)8-4-7(12)3-6(5-11)10-8/h3-4,11H,2,5H2,1H3,(H,10,12)
InChIKeyNAYFGXJUEYFQMY-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.04
Rot. Bonds3

About ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate

ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 119084800) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate
PubChem CID119084800
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(CO)[nH]1
InChIInChI=1S/C9H11NO4/c1-2-14-9(13)8-4-7(12)3-6(5-11)10-8/h3-4,11H,2,5H2,1H3,(H,10,12)
InChIKeyNAYFGXJUEYFQMY-UHFFFAOYSA-N
XLogP0.04
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 2-(hydroxymethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 70848637
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 4,7-dioxo-1H-indole-2-carboxylate
CID 15357934
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 6-(ethoxymethyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 164676176
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate (CID 119084800) is ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1cc(=O)cc(CO)[nH]1.
What is the InChIKey of ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is NAYFGXJUEYFQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-2-14-9(13)8-4-7(12)3-6(5-11)10-8/h3-4,11H,2,5H2,1H3,(H,10,12).
What are the key properties of ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate?
ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(hydroxymethyl)-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 119084800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).