ethyl 4,6-dichloropyridine-3-carboxylate

C8H7Cl2NO2 — CID 600045

IUPACethyl 4,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3
InChIKeyAAUBVINEXCCXOK-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.57
Rot. Bonds2

About ethyl 4,6-dichloropyridine-3-carboxylate

ethyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 600045) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.05 g/mol. Its IUPAC name is ethyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloropyridine-3-carboxylate
PubChem CID600045
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.05 g/mol
Exact Mass218.99
IUPAC Nameethyl 4,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3
InChIKeyAAUBVINEXCCXOK-UHFFFAOYSA-N
XLogP2.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of ethyl 4,6-dichloropyridine-3-carboxylate (CID 600045) is ethyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for ethyl 4,6-dichloropyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Cl.
What is the InChIKey of ethyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is AAUBVINEXCCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3.
What are the key properties of ethyl 4,6-dichloropyridine-3-carboxylate?
ethyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 220.05 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).