4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid

C10H11N3O6 — CID 77075526

IUPAC4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCN1C(=O)CC(NC(=O)NC(=O)C=CC(=O)O)C1=O
InChIInChI=1S/C10H11N3O6/c1-13-7(15)4-5(9(13)18)11-10(19)12-6(14)2-3-8(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,11,12,14,19)
InChIKeyBWVWOJGCUORERZ-UHFFFAOYSA-N
MW269.21 g/mol
LogP-1.79
Rot. Bonds3

About 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 77075526) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID77075526
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCN1C(=O)CC(NC(=O)NC(=O)C=CC(=O)O)C1=O
InChIInChI=1S/C10H11N3O6/c1-13-7(15)4-5(9(13)18)11-10(19)12-6(14)2-3-8(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,11,12,14,19)
InChIKeyBWVWOJGCUORERZ-UHFFFAOYSA-N
XLogP-1.79
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic 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-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 77075526) is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is CN1C(=O)CC(NC(=O)NC(=O)C=CC(=O)O)C1=O.
What is the InChIKey of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is BWVWOJGCUORERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-13-7(15)4-5(9(13)18)11-10(19)12-6(14)2-3-8(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,11,12,14,19).
What are the key properties of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 269.21 g/mol, XLogP of -1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77075526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).