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

C9H8ClNO4 — CID 131431578

IUPAC5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(14)7-6(8(12)13)3-5(10)4-11-7/h3-4H,2H2,1H3,(H,12,13)
InChIKeyOPFCSBIZNXBZJW-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.61
Rot. Bonds3

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

5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid (PubChem CID 131431578) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
PubChem CID131431578
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(14)7-6(8(12)13)3-5(10)4-11-7/h3-4H,2H2,1H3,(H,12,13)
InChIKeyOPFCSBIZNXBZJW-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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Related Compounds

diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 3-acetamido-5-chloropyridine-2-carboxylate
CID 18980357
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
CID 42637769
4,5-dichloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 141464389
ethyl 3-(N-acetylanilino)-5-chloropyridine-2-carboxylate
CID 18980380
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid (CID 131431578) is 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid is CCOC(=O)c1ncc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid?
The InChIKey is OPFCSBIZNXBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-2-15-9(14)7-6(8(12)13)3-5(10)4-11-7/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid?
5-chloro-2-ethoxycarbonylpyridine-3-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 5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 131431578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).