2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid

C13H15NO4 — CID 114144842

IUPAC2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
SMILESCOC(CN1CCc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H15NO4/c1-18-11(13(16)17)8-14-7-6-9-4-2-3-5-10(9)12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeySSWOHCKQKWPHPU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.78
Rot. Bonds4

About 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid

2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid (PubChem CID 114144842) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
PubChem CID114144842
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
SMILESCOC(CN1CCc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H15NO4/c1-18-11(13(16)17)8-14-7-6-9-4-2-3-5-10(9)12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeySSWOHCKQKWPHPU-UHFFFAOYSA-N
XLogP0.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid (CID 114144842) is 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid is COC(CN1CCc2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
The InChIKey is SSWOHCKQKWPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-11(13(16)17)8-14-7-6-9-4-2-3-5-10(9)12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 114144842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).