ethyl 2,5-dichloro-1H-pyridine-2-carboxylate

C8H9Cl2NO2 — CID 176909798

IUPACethyl 2,5-dichloro-1H-pyridine-2-carboxylate
SMILESCCOC(=O)C1(Cl)C=CC(Cl)=CN1
InChIInChI=1S/C8H9Cl2NO2/c1-2-13-7(12)8(10)4-3-6(9)5-11-8/h3-5,11H,2H2,1H3
InChIKeyKJCJVSTUERMURU-UHFFFAOYSA-N
MW222.07 g/mol
LogP1.72
Rot. Bonds2

About ethyl 2,5-dichloro-1H-pyridine-2-carboxylate

ethyl 2,5-dichloro-1H-pyridine-2-carboxylate (PubChem CID 176909798) has the molecular formula C8H9Cl2NO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is ethyl 2,5-dichloro-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dichloro-1H-pyridine-2-carboxylate
PubChem CID176909798
Molecular FormulaC8H9Cl2NO2
Molecular Weight222.07 g/mol
Exact Mass221.00
IUPAC Nameethyl 2,5-dichloro-1H-pyridine-2-carboxylate
SMILESCCOC(=O)C1(Cl)C=CC(Cl)=CN1
InChIInChI=1S/C8H9Cl2NO2/c1-2-13-7(12)8(10)4-3-6(9)5-11-8/h3-5,11H,2H2,1H3
InChIKeyKJCJVSTUERMURU-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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ethyl 6-chloro-3-methyl-2H-imidazo[1,2-b]pyridazine-3-carboxylate
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diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dichloro-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 2,5-dichloro-1H-pyridine-2-carboxylate (CID 176909798) is ethyl 2,5-dichloro-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 2,5-dichloro-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 2,5-dichloro-1H-pyridine-2-carboxylate is CCOC(=O)C1(Cl)C=CC(Cl)=CN1.
What is the InChIKey of ethyl 2,5-dichloro-1H-pyridine-2-carboxylate?
The InChIKey is KJCJVSTUERMURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO2/c1-2-13-7(12)8(10)4-3-6(9)5-11-8/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 2,5-dichloro-1H-pyridine-2-carboxylate?
ethyl 2,5-dichloro-1H-pyridine-2-carboxylate has a molecular weight of 222.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dichloro-1H-pyridine-2-carboxylate is sourced from PubChem (CID 176909798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).