(2,5-dioxopyrrolidin-1-yl) but-2-enoate

C8H9NO4 — CID 71365111

IUPAC(2,5-dioxopyrrolidin-1-yl) but-2-enoate
SMILESCC=CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H9NO4/c1-2-3-8(12)13-9-6(10)4-5-7(9)11/h2-3H,4-5H2,1H3
InChIKeyNNKPSUBWDUYRMJ-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.17
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) but-2-enoate

(2,5-dioxopyrrolidin-1-yl) but-2-enoate (PubChem CID 71365111) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) but-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) but-2-enoate
PubChem CID71365111
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) but-2-enoate
SMILESCC=CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H9NO4/c1-2-3-8(12)13-9-6(10)4-5-7(9)11/h2-3H,4-5H2,1H3
InChIKeyNNKPSUBWDUYRMJ-UHFFFAOYSA-N
XLogP0.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.17
H-Bond Donors ≤ 50
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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Related Compounds

N-succinimidyl acrylate
CID 181508
Methacrylic acid N-hydroxysuccinimide ester
CID 10130244
methyl (2E)-4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxo-2-butenoate
CID 11470186
2,5-Dioxopyrrolidin-1-yl 3-methylbut-2-enoate
CID 13670124
N-[(E,E)-4-ethyl-2,4-hexadienoyloxy]succinimide
CID 14329790
(2,5-dioxopyrrolidin-1-yl) (2E,4E)-hexa-2,4-dienoate
CID 15630360
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) prop-2-enoate
CID 53739936
bis(2,5-dioxopyrrolidin-1-yl) (E)-but-2-enedioate
CID 58265454
(2,5-dioxopyrrolidin-1-yl) (E)-4-oxopent-2-enoate
CID 58498465
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl but-2-enedioate
CID 58818752
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl (Z)-but-2-enedioate
CID 59997468
1-[(Hexa-2,4-dienoyl)oxy]pyrrolidine-2,5-dione
CID 71332016

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) but-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) but-2-enoate (CID 71365111) is (2,5-dioxopyrrolidin-1-yl) but-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) but-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) but-2-enoate is CC=CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) but-2-enoate?
The InChIKey is NNKPSUBWDUYRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-3-8(12)13-9-6(10)4-5-7(9)11/h2-3H,4-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) but-2-enoate?
(2,5-dioxopyrrolidin-1-yl) but-2-enoate has a molecular weight of 183.16 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) but-2-enoate is sourced from PubChem (CID 71365111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).