3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid

C9H8ClNO4 — CID 66545105

IUPAC3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1cnc(C(=O)O)c(Cl)c1
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-6(10)7(8(12)13)11-4-5/h3-4H,2H2,1H3,(H,12,13)
InChIKeyZPFBWRGNNLLCMD-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.61
Rot. Bonds3

About 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid

3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid (PubChem CID 66545105) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid
PubChem CID66545105
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1cnc(C(=O)O)c(Cl)c1
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-6(10)7(8(12)13)11-4-5/h3-4H,2H2,1H3,(H,12,13)
InChIKeyZPFBWRGNNLLCMD-UHFFFAOYSA-N
XLogP1.61
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid (CID 66545105) is 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid is CCOC(=O)c1cnc(C(=O)O)c(Cl)c1.
What is the InChIKey of 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid?
The InChIKey is ZPFBWRGNNLLCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-6(10)7(8(12)13)11-4-5/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid?
3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid has a molecular weight of 229.62 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxycarbonylpyridine-2-carboxylic acid is sourced from PubChem (CID 66545105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).