ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate

C12H11N3O2 — CID 82054865

IUPACethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2ccccn2c1CC#N
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)11-9(6-7-13)15-8-4-3-5-10(15)14-11/h3-5,8H,2,6H2,1H3
InChIKeyKIHWAYGTZOHJPD-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.58
Rot. Bonds3

About ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate

ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 82054865) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID82054865
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Nameethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2ccccn2c1CC#N
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)11-9(6-7-13)15-8-4-3-5-10(15)14-11/h3-5,8H,2,6H2,1H3
InChIKeyKIHWAYGTZOHJPD-UHFFFAOYSA-N
XLogP1.58
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxycarbonylimidazo[1,2-a]pyridin-3-yl)acetic acid
CID 134969291
ethyl 3-(cyanomethyl)-8-fluoroimidazo[1,2-a]pyridine-2-carboxylate
CID 82529290
ethyl 3-cyclopropylimidazo[1,2-a]pyridine-2-carboxylate
CID 67953969
ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate;hydrochloride
CID 52988808
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
CID 86059330
2-[2-(4-methoxy-3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 39127534
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl 2-[8-chloro-3-(cyanomethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 82529282
ethyl 2-(2-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 10108596
2-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 39127548
ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 10789086

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 82054865) is ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1nc2ccccn2c1CC#N.
What is the InChIKey of ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is KIHWAYGTZOHJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-17-12(16)11-9(6-7-13)15-8-4-3-5-10(15)14-11/h3-5,8H,2,6H2,1H3.
What are the key properties of ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 82054865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).