ethyl 2-chloropyridine-4-carboxylate

C8H8ClNO2 — CID 2762942

IUPACethyl 2-chloropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
InChIKeyIGRLNCOFYMWKBU-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.91
Rot. Bonds2

About ethyl 2-chloropyridine-4-carboxylate

ethyl 2-chloropyridine-4-carboxylate (PubChem CID 2762942) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is ethyl 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloropyridine-4-carboxylate
PubChem CID2762942
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Nameethyl 2-chloropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
InChIKeyIGRLNCOFYMWKBU-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'}

Analyze ethyl 2-chloropyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyridine-4-carboxylate?
The IUPAC name of ethyl 2-chloropyridine-4-carboxylate (CID 2762942) is ethyl 2-chloropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-chloropyridine-4-carboxylate is CCOC(=O)c1ccnc(Cl)c1.
What is the InChIKey of ethyl 2-chloropyridine-4-carboxylate?
The InChIKey is IGRLNCOFYMWKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chloropyridine-4-carboxylate?
ethyl 2-chloropyridine-4-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 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 2762942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).