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

C12H11NO4 — CID 43123754

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c1-7(12(16)17)13-10(14)6-8-4-2-3-5-9(8)11(13)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyIRCPDGXNYDOSJH-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.68
Rot. Bonds2

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

2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid (PubChem CID 43123754) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
PubChem CID43123754
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c1-7(12(16)17)13-10(14)6-8-4-2-3-5-9(8)11(13)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyIRCPDGXNYDOSJH-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid (CID 43123754) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
The InChIKey is IRCPDGXNYDOSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7(12(16)17)13-10(14)6-8-4-2-3-5-9(8)11(13)15/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid?
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 43123754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).