5-Chloro-1-ethyl-1,6-dihydro-6-oxo-3-pyridinecarboxylic acid

HCID 21885836

Notes Reactions

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Basic information

CAS: 677762-13-9
Standard SMILES: CCn1cc(C(=O)O)cc(Cl)c1=O
InChIKey: MQFINSLQXKCOSS-UHFFFAOYSA-N
Molecular formula: C8H8ClNO3
Average molar mass: 201.61 g/mol
Monoisotopic mass: 201.0192708

Names & identifiers

Preferred name: 5-Chloro-1-ethyl-1,6-dihydro-6-oxo-3-pyridinecarboxylic acid
IUPAC: 5-chloro-1-ethyl-6-oxopyridine-3-carboxylic acid

Names & synonyms

SCHEMBL3165877DTXSID5011848065-Chloro-1-ethyl-1,6-dihydro-6-oxo-3-pyridinecarboxylic acid677762-13-95-Chloro-1-ethyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database identifiers

CAS: 677762-13-9
PubChem CID: 21885836
DTXSID: DTXSID501184806

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 319

Related reactions

2 records

New reaction record

HRID 282458As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 2139983As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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