ethyl 6-chloropyridine-3-carboxylate

C8H8ClNO2 — CID 2799611

IUPACethyl 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
InChIKeyILDJJTQWIZLGPO-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.91
Rot. Bonds2

About ethyl 6-chloropyridine-3-carboxylate

ethyl 6-chloropyridine-3-carboxylate (PubChem CID 2799611) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is ethyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloropyridine-3-carboxylate
PubChem CID2799611
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Nameethyl 6-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
InChIKeyILDJJTQWIZLGPO-UHFFFAOYSA-N
XLogP1.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.91
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 6-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloropyridine-3-carboxylate (CID 2799611) is ethyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloropyridine-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1.
What is the InChIKey of ethyl 6-chloropyridine-3-carboxylate?
The InChIKey is ILDJJTQWIZLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-chloropyridine-3-carboxylate?
ethyl 6-chloropyridine-3-carboxylate has a molecular weight of 185.61 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2799611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).