4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid

C8H8N2O5 — CID 82673595

IUPAC4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O5/c9-5(11)3-4(8(14)15)10-6(12)1-2-7(10)13/h1-2,4H,3H2,(H2,9,11)(H,14,15)
InChIKeyMANWCZMIMGNWEH-UHFFFAOYSA-N
MW212.16 g/mol
LogP-1.76
Rot. Bonds4

About 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid

4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid (PubChem CID 82673595) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid
PubChem CID82673595
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O5/c9-5(11)3-4(8(14)15)10-6(12)1-2-7(10)13/h1-2,4H,3H2,(H2,9,11)(H,14,15)
InChIKeyMANWCZMIMGNWEH-UHFFFAOYSA-N
XLogP-1.76
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid (CID 82673595) is 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid is NC(=O)CC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid?
The InChIKey is MANWCZMIMGNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c9-5(11)3-4(8(14)15)10-6(12)1-2-7(10)13/h1-2,4H,3H2,(H2,9,11)(H,14,15).
What are the key properties of 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid?
4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid has a molecular weight of 212.16 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82673595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).