3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid

C12H12N2O3 — CID 52936778

IUPAC3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid
SMILESNc1cccc2c(=O)n(CCC(=O)O)ccc12
InChIInChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16)
InChIKeyJHWNRHGRBQEXKO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.06
Rot. Bonds3

About 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid

3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid (PubChem CID 52936778) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid
PubChem CID52936778
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid
SMILESNc1cccc2c(=O)n(CCC(=O)O)ccc12
InChIInChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16)
InChIKeyJHWNRHGRBQEXKO-UHFFFAOYSA-N
XLogP1.06
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid?
The IUPAC name of 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid (CID 52936778) is 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid is Nc1cccc2c(=O)n(CCC(=O)O)ccc12.
What is the InChIKey of 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid?
The InChIKey is JHWNRHGRBQEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-10-3-1-2-9-8(10)4-6-14(12(9)17)7-5-11(15)16/h1-4,6H,5,7,13H2,(H,15,16).
What are the key properties of 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid?
3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-oxoisoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 52936778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).