ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate

C10H9ClN2O2 — CID 2786689

IUPACethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Cl)nc1C
InChIInChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)9(11)13-6(8)2/h4H,3H2,1-2H3
InChIKeyQXZBVLFURRXJLB-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.09
Rot. Bonds2

About ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 2786689) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID2786689
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Nameethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Cl)nc1C
InChIInChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)9(11)13-6(8)2/h4H,3H2,1-2H3
InChIKeyQXZBVLFURRXJLB-UHFFFAOYSA-N
XLogP2.09
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate (CID 2786689) is ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Cl)nc1C.
What is the InChIKey of ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is QXZBVLFURRXJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)9(11)13-6(8)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 224.65 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 2786689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).