1-ethoxyisoquinoline-6-carboxylic acid

C12H11NO3 — CID 82569742

IUPAC1-ethoxyisoquinoline-6-carboxylic acid
SMILESCCOc1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H11NO3/c1-2-16-11-10-4-3-9(12(14)15)7-8(10)5-6-13-11/h3-7H,2H2,1H3,(H,14,15)
InChIKeyHHEQFCQLWKOCDT-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.33
Rot. Bonds3

About 1-ethoxyisoquinoline-6-carboxylic acid

1-ethoxyisoquinoline-6-carboxylic acid (PubChem CID 82569742) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-ethoxyisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-ethoxyisoquinoline-6-carboxylic acid
PubChem CID82569742
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-ethoxyisoquinoline-6-carboxylic acid
SMILESCCOc1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H11NO3/c1-2-16-11-10-4-3-9(12(14)15)7-8(10)5-6-13-11/h3-7H,2H2,1H3,(H,14,15)
InChIKeyHHEQFCQLWKOCDT-UHFFFAOYSA-N
XLogP2.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethoxyisoquinoline-6-carboxylic acid 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 1-ethoxyisoquinoline-6-carboxylic acid?
The IUPAC name of 1-ethoxyisoquinoline-6-carboxylic acid (CID 82569742) is 1-ethoxyisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-ethoxyisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-ethoxyisoquinoline-6-carboxylic acid is CCOc1nccc2cc(C(=O)O)ccc12.
What is the InChIKey of 1-ethoxyisoquinoline-6-carboxylic acid?
The InChIKey is HHEQFCQLWKOCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-11-10-4-3-9(12(14)15)7-8(10)5-6-13-11/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 1-ethoxyisoquinoline-6-carboxylic acid?
1-ethoxyisoquinoline-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyisoquinoline-6-carboxylic acid is sourced from PubChem (CID 82569742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).