6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid

C9H8ClNO4 — CID 163257477

IUPAC6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)ncc1C(=O)O
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-7(10)11-4-6(5)8(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyXNYRUSUETQVJJM-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.61
Rot. Bonds3

About 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid

6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid (PubChem CID 163257477) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
PubChem CID163257477
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)ncc1C(=O)O
InChIInChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-7(10)11-4-6(5)8(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyXNYRUSUETQVJJM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid
CID 53224396
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
6-chloro-4-(2-methylpropanoyl)pyridine-3-carboxylic acid
CID 156538639
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
CID 167022503
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 6-chloro-4-naphthalen-1-yloxypyridine-3-carboxylate
CID 86634720
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid (CID 163257477) is 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid is CCOC(=O)c1cc(Cl)ncc1C(=O)O.
What is the InChIKey of 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid?
The InChIKey is XNYRUSUETQVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-7(10)11-4-6(5)8(12)13/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid?
6-chloro-4-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 6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 163257477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).