ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate

C13H16ClN3O2 — CID 81136384

IUPACethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
SMILESCCOC(=O)Cn1c(CCCl)nc2ccc(C)nc21
InChIInChI=1S/C13H16ClN3O2/c1-3-19-12(18)8-17-11(6-7-14)16-10-5-4-9(2)15-13(10)17/h4-5H,3,6-8H2,1-2H3
InChIKeySQFFZGXNJGUEEF-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate

ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate (PubChem CID 81136384) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
PubChem CID81136384
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Nameethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
SMILESCCOC(=O)Cn1c(CCCl)nc2ccc(C)nc21
InChIInChI=1S/C13H16ClN3O2/c1-3-19-12(18)8-17-11(6-7-14)16-10-5-4-9(2)15-13(10)17/h4-5H,3,6-8H2,1-2H3
InChIKeySQFFZGXNJGUEEF-UHFFFAOYSA-N
XLogP2.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate (CID 81136384) is ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate is CCOC(=O)Cn1c(CCCl)nc2ccc(C)nc21.
What is the InChIKey of ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is SQFFZGXNJGUEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-19-12(18)8-17-11(6-7-14)16-10-5-4-9(2)15-13(10)17/h4-5H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate?
ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 281.74 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 81136384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).