ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate

C13H12ClN3O2 — CID 82529282

IUPACethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c(Cl)cccn2c1CC#N
InChIInChI=1S/C13H12ClN3O2/c1-2-19-12(18)8-10-11(5-6-15)17-7-3-4-9(14)13(17)16-10/h3-4,7H,2,5,8H2,1H3
InChIKeyGIHTYLPQRLYYPE-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate

ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate (PubChem CID 82529282) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate
PubChem CID82529282
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Nameethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c(Cl)cccn2c1CC#N
InChIInChI=1S/C13H12ClN3O2/c1-2-19-12(18)8-10-11(5-6-15)17-7-3-4-9(14)13(17)16-10/h3-4,7H,2,5,8H2,1H3
InChIKeyGIHTYLPQRLYYPE-UHFFFAOYSA-N
XLogP2.16
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate (CID 82529282) is ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate is CCOC(=O)Cc1nc2c(Cl)cccn2c1CC#N.
What is the InChIKey of ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The InChIKey is GIHTYLPQRLYYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-19-12(18)8-10-11(5-6-15)17-7-3-4-9(14)13(17)16-10/h3-4,7H,2,5,8H2,1H3.
What are the key properties of ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate has a molecular weight of 277.71 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 82529282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).