ethyl 2-amino-1-cyanoindolizine-3-carboxylate

C12H11N3O2 — CID 556109

IUPACethyl 2-amino-1-cyanoindolizine-3-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)c2ccccn12
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)11-10(14)8(7-13)9-5-3-4-6-15(9)11/h3-6H,2,14H2,1H3
InChIKeyBEZUBSWRWOGMQE-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2-amino-1-cyanoindolizine-3-carboxylate

ethyl 2-amino-1-cyanoindolizine-3-carboxylate (PubChem CID 556109) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl 2-amino-1-cyanoindolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-cyanoindolizine-3-carboxylate
PubChem CID556109
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Nameethyl 2-amino-1-cyanoindolizine-3-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)c2ccccn12
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)11-10(14)8(7-13)9-5-3-4-6-15(9)11/h3-6H,2,14H2,1H3
InChIKeyBEZUBSWRWOGMQE-UHFFFAOYSA-N
XLogP1.57
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-cyanoindolizine-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-cyanoindolizine-3-carboxylate (CID 556109) is ethyl 2-amino-1-cyanoindolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-cyanoindolizine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-cyanoindolizine-3-carboxylate is CCOC(=O)c1c(N)c(C#N)c2ccccn12.
What is the InChIKey of ethyl 2-amino-1-cyanoindolizine-3-carboxylate?
The InChIKey is BEZUBSWRWOGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-17-12(16)11-10(14)8(7-13)9-5-3-4-6-15(9)11/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-1-cyanoindolizine-3-carboxylate?
ethyl 2-amino-1-cyanoindolizine-3-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-cyanoindolizine-3-carboxylate is sourced from PubChem (CID 556109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).