2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid

C12H12N2O4 — CID 65443210

IUPAC2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
SMILESNC(CN1C(=O)Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-9(12(17)18)6-14-10(15)5-7-3-1-2-4-8(7)11(14)16/h1-4,9H,5-6,13H2,(H,17,18)
InChIKeyOTZAMWAGKTXCEV-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.38
Rot. Bonds3

About 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid

2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid (PubChem CID 65443210) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
PubChem CID65443210
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
SMILESNC(CN1C(=O)Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-9(12(17)18)6-14-10(15)5-7-3-1-2-4-8(7)11(14)16/h1-4,9H,5-6,13H2,(H,17,18)
InChIKeyOTZAMWAGKTXCEV-UHFFFAOYSA-N
XLogP-0.38
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
CID 43169305
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 43123754
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63378217
2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione
CID 62038049
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid (CID 65443210) is 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid is NC(CN1C(=O)Cc2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
The InChIKey is OTZAMWAGKTXCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-9(12(17)18)6-14-10(15)5-7-3-1-2-4-8(7)11(14)16/h1-4,9H,5-6,13H2,(H,17,18).
What are the key properties of 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid has a molecular weight of 248.24 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 65443210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).