2-isoquinolin-1-ylacetic acid

C11H9NO2 — CID 18409084

IUPAC2-isoquinolin-1-ylacetic acid
SMILESO=C(O)Cc1nccc2ccccc12
InChIInChI=1S/C11H9NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2,(H,13,14)
InChIKeyCPPDVCCRUHPOSK-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.86
Rot. Bonds2

About 2-isoquinolin-1-ylacetic acid

2-isoquinolin-1-ylacetic acid (PubChem CID 18409084) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-isoquinolin-1-ylacetic acid.

Molecular Properties

Compound Name2-isoquinolin-1-ylacetic acid
PubChem CID18409084
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-isoquinolin-1-ylacetic acid
SMILESO=C(O)Cc1nccc2ccccc12
InChIInChI=1S/C11H9NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2,(H,13,14)
InChIKeyCPPDVCCRUHPOSK-UHFFFAOYSA-N
XLogP1.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-ylacetic acid?
The IUPAC name of 2-isoquinolin-1-ylacetic acid (CID 18409084) is 2-isoquinolin-1-ylacetic acid.
What is the SMILES notation for 2-isoquinolin-1-ylacetic acid?
The canonical SMILES for 2-isoquinolin-1-ylacetic acid is O=C(O)Cc1nccc2ccccc12.
What is the InChIKey of 2-isoquinolin-1-ylacetic acid?
The InChIKey is CPPDVCCRUHPOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2,(H,13,14).
What are the key properties of 2-isoquinolin-1-ylacetic acid?
2-isoquinolin-1-ylacetic acid has a molecular weight of 187.20 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylacetic acid is sourced from PubChem (CID 18409084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).