ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate

C9H9Cl2NO2 — CID 122609392

IUPACethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(CCl)n1
InChIInChI=1S/C9H9Cl2NO2/c1-2-14-9(13)8-4-6(11)3-7(5-10)12-8/h3-4H,2,5H2,1H3
InChIKeyPALOQKODXOGXDG-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.65
Rot. Bonds3

About ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate

ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate (PubChem CID 122609392) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
PubChem CID122609392
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Nameethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(CCl)n1
InChIInChI=1S/C9H9Cl2NO2/c1-2-14-9(13)8-4-6(11)3-7(5-10)12-8/h3-4H,2,5H2,1H3
InChIKeyPALOQKODXOGXDG-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-6-ethoxycarbonyl-2-pyridinyl)methylcarbamic acid
CID 175211532
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
ethyl 2-chloro-6-methylpyrimidine-4-carboxylate
CID 2736385
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
diethyl 5,7-dichloroquinoline-2,4-dicarboxylate
CID 19747565
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685610
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 5-bromo-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134674811
ethane;ethyl 4-amino-5,7-dichloroquinoline-2-carboxylate
CID 143442535
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-bromo-6-(chloromethyl)-3-(difluoromethyl)pyridine-4-carboxylate
CID 134674806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate (CID 122609392) is ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(Cl)cc(CCl)n1.
What is the InChIKey of ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate?
The InChIKey is PALOQKODXOGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)8-4-6(11)3-7(5-10)12-8/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate?
ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate has a molecular weight of 234.08 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 122609392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).