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

C9H10N2O5 — CID 77075497

IUPAC4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1C(=O)CC(NC(=O)C=CC(=O)O)C1=O
InChIInChI=1S/C9H10N2O5/c1-11-7(13)4-5(9(11)16)10-6(12)2-3-8(14)15/h2-3,5H,4H2,1H3,(H,10,12)(H,14,15)
InChIKeyRKJCPWWVGMPHFO-UHFFFAOYSA-N
MW226.19 g/mol
LogP-1.50
Rot. Bonds3

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

4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 77075497) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID77075497
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1C(=O)CC(NC(=O)C=CC(=O)O)C1=O
InChIInChI=1S/C9H10N2O5/c1-11-7(13)4-5(9(11)16)10-6(12)2-3-8(14)15/h2-3,5H,4H2,1H3,(H,10,12)(H,14,15)
InChIKeyRKJCPWWVGMPHFO-UHFFFAOYSA-N
XLogP-1.50
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid (CID 77075497) is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is CN1C(=O)CC(NC(=O)C=CC(=O)O)C1=O.
What is the InChIKey of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is RKJCPWWVGMPHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-11-7(13)4-5(9(11)16)10-6(12)2-3-8(14)15/h2-3,5H,4H2,1H3,(H,10,12)(H,14,15).
What are the key properties of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid?
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 226.19 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77075497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).