4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid

C12H12N2O4 — CID 652179

IUPAC4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESNc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C12H12N2O4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5,13H2,(H,15,16)
InChIKeyABBOMDQYPRXKSK-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.73
Rot. Bonds4

About 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid

4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 652179) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID652179
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESNc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C12H12N2O4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5,13H2,(H,15,16)
InChIKeyABBOMDQYPRXKSK-UHFFFAOYSA-N
XLogP0.73
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid (CID 652179) is 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid is Nc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is ABBOMDQYPRXKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5,13H2,(H,15,16).
What are the key properties of 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid?
4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 652179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).