ethyl isoquinoline-3-carboxylate

C12H11NO2 — CID 11435602

IUPACethyl isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3
InChIKeyIFSCYCNNAIADLI-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.41
Rot. Bonds2

About ethyl isoquinoline-3-carboxylate

ethyl isoquinoline-3-carboxylate (PubChem CID 11435602) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl isoquinoline-3-carboxylate
PubChem CID11435602
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Nameethyl isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3
InChIKeyIFSCYCNNAIADLI-UHFFFAOYSA-N
XLogP2.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl isoquinoline-3-carboxylate?
The IUPAC name of ethyl isoquinoline-3-carboxylate (CID 11435602) is ethyl isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl isoquinoline-3-carboxylate?
The canonical SMILES for ethyl isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccccc2cn1.
What is the InChIKey of ethyl isoquinoline-3-carboxylate?
The InChIKey is IFSCYCNNAIADLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3.
What are the key properties of ethyl isoquinoline-3-carboxylate?
ethyl isoquinoline-3-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl isoquinoline-3-carboxylate is sourced from PubChem (CID 11435602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).