6-ethylisoquinoline-1-carboxylic acid

C12H11NO2 — CID 70845015

IUPAC6-ethylisoquinoline-1-carboxylic acid
SMILESCCc1ccc2c(C(=O)O)nccc2c1
InChIInChI=1S/C12H11NO2/c1-2-8-3-4-10-9(7-8)5-6-13-11(10)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyHZVNRYXWDVHZKK-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.50
Rot. Bonds2

About 6-ethylisoquinoline-1-carboxylic acid

6-ethylisoquinoline-1-carboxylic acid (PubChem CID 70845015) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 6-ethylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-ethylisoquinoline-1-carboxylic acid
PubChem CID70845015
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name6-ethylisoquinoline-1-carboxylic acid
SMILESCCc1ccc2c(C(=O)O)nccc2c1
InChIInChI=1S/C12H11NO2/c1-2-8-3-4-10-9(7-8)5-6-13-11(10)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyHZVNRYXWDVHZKK-UHFFFAOYSA-N
XLogP2.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethylisoquinoline-1-carboxylic acid?
The IUPAC name of 6-ethylisoquinoline-1-carboxylic acid (CID 70845015) is 6-ethylisoquinoline-1-carboxylic acid.
What is the SMILES notation for 6-ethylisoquinoline-1-carboxylic acid?
The canonical SMILES for 6-ethylisoquinoline-1-carboxylic acid is CCc1ccc2c(C(=O)O)nccc2c1.
What is the InChIKey of 6-ethylisoquinoline-1-carboxylic acid?
The InChIKey is HZVNRYXWDVHZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-8-3-4-10-9(7-8)5-6-13-11(10)12(14)15/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 6-ethylisoquinoline-1-carboxylic acid?
6-ethylisoquinoline-1-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 70845015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).