2-isoquinolin-5-ylpropanoic acid

C12H11NO2 — CID 22337638

IUPAC2-isoquinolin-5-ylpropanoic acid
SMILESCC(C(=O)O)c1cccc2cnccc12
InChIInChI=1S/C12H11NO2/c1-8(12(14)15)10-4-2-3-9-7-13-6-5-11(9)10/h2-8H,1H3,(H,14,15)
InChIKeyPMASUGZCKDDXNJ-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.42
Rot. Bonds2

About 2-isoquinolin-5-ylpropanoic acid

2-isoquinolin-5-ylpropanoic acid (PubChem CID 22337638) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-isoquinolin-5-ylpropanoic acid.

Molecular Properties

Compound Name2-isoquinolin-5-ylpropanoic acid
PubChem CID22337638
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name2-isoquinolin-5-ylpropanoic acid
SMILESCC(C(=O)O)c1cccc2cnccc12
InChIInChI=1S/C12H11NO2/c1-8(12(14)15)10-4-2-3-9-7-13-6-5-11(9)10/h2-8H,1H3,(H,14,15)
InChIKeyPMASUGZCKDDXNJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-ylpropanoic acid?
The IUPAC name of 2-isoquinolin-5-ylpropanoic acid (CID 22337638) is 2-isoquinolin-5-ylpropanoic acid.
What is the SMILES notation for 2-isoquinolin-5-ylpropanoic acid?
The canonical SMILES for 2-isoquinolin-5-ylpropanoic acid is CC(C(=O)O)c1cccc2cnccc12.
What is the InChIKey of 2-isoquinolin-5-ylpropanoic acid?
The InChIKey is PMASUGZCKDDXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(12(14)15)10-4-2-3-9-7-13-6-5-11(9)10/h2-8H,1H3,(H,14,15).
What are the key properties of 2-isoquinolin-5-ylpropanoic acid?
2-isoquinolin-5-ylpropanoic acid has a molecular weight of 201.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-ylpropanoic acid is sourced from PubChem (CID 22337638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).