ethyl 4-amino-8-cyanoquinoline-3-carboxylate

C13H11N3O2 — CID 53264489

IUPACethyl 4-amino-8-cyanoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C#N)cccc2c1N
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)10-7-16-12-8(6-14)4-3-5-9(12)11(10)15/h3-5,7H,2H2,1H3,(H2,15,16)
InChIKeyQGBFHTFGHPLYKS-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.87
Rot. Bonds2

About ethyl 4-amino-8-cyanoquinoline-3-carboxylate

ethyl 4-amino-8-cyanoquinoline-3-carboxylate (PubChem CID 53264489) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 4-amino-8-cyanoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-8-cyanoquinoline-3-carboxylate
PubChem CID53264489
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Nameethyl 4-amino-8-cyanoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C#N)cccc2c1N
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)10-7-16-12-8(6-14)4-3-5-9(12)11(10)15/h3-5,7H,2H2,1H3,(H2,15,16)
InChIKeyQGBFHTFGHPLYKS-UHFFFAOYSA-N
XLogP1.87
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-8-cyanoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-8-cyanoquinoline-3-carboxylate (CID 53264489) is ethyl 4-amino-8-cyanoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-8-cyanoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-8-cyanoquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C#N)cccc2c1N.
What is the InChIKey of ethyl 4-amino-8-cyanoquinoline-3-carboxylate?
The InChIKey is QGBFHTFGHPLYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-18-13(17)10-7-16-12-8(6-14)4-3-5-9(12)11(10)15/h3-5,7H,2H2,1H3,(H2,15,16).
What are the key properties of ethyl 4-amino-8-cyanoquinoline-3-carboxylate?
ethyl 4-amino-8-cyanoquinoline-3-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-8-cyanoquinoline-3-carboxylate is sourced from PubChem (CID 53264489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).