2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid

C13H15NO4 — CID 83084684

IUPAC2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
SMILESO=C(O)COCCN1CCc2ccccc2C1=O
InChIInChI=1S/C13H15NO4/c15-12(16)9-18-8-7-14-6-5-10-3-1-2-4-11(10)13(14)17/h1-4H,5-9H2,(H,15,16)
InChIKeyUGTLNWLXGOSWOV-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.79
Rot. Bonds5

About 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid

2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid (PubChem CID 83084684) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
PubChem CID83084684
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
SMILESO=C(O)COCCN1CCc2ccccc2C1=O
InChIInChI=1S/C13H15NO4/c15-12(16)9-18-8-7-14-6-5-10-3-1-2-4-11(10)13(14)17/h1-4H,5-9H2,(H,15,16)
InChIKeyUGTLNWLXGOSWOV-UHFFFAOYSA-N
XLogP0.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid (CID 83084684) is 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid is O=C(O)COCCN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid?
The InChIKey is UGTLNWLXGOSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)9-18-8-7-14-6-5-10-3-1-2-4-11(10)13(14)17/h1-4H,5-9H2,(H,15,16).
What are the key properties of 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid?
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid is sourced from PubChem (CID 83084684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).