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2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Acetic Acid
CAS: 25021-08-3 | C6H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25021-08-3
Molecular Formula:
C6H5NO4
Molecular Mass:
155.11 g/mol
Names and Synonyms:
2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Acetic Acid
1H-Pyrrole-1-acetic acid, 2,5-dihydro-2,5-dioxo-
3-Pyrroline-1-acetic acid, 2,5-dioxo-
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic acid
Acetic acid, maleimido-
N-(Carboxymethyl)maleimide
Maleimidoacetic acid
N-Maleimidoglycine
N-Maleoylglycine
NSC 266055
N-Glycinylmaleimide
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
2,5-Dihydro-2,5-dioxopyrrol-1-ylacetic acid
(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
2-Maleimidoacetic acid
2-Maleimido acetic acid
2-(2,5-Dioxopyrrol-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CN1C(=O)C=CC1=O
InChI:
InChI=1S/C6H5NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-2H,3H2,(H,10,11)
Key Properties
Melting Point
114 °C @ Solvent: Chloroform
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.11 g/mol | CAS Common Chemistry |
| 155.10899999999998 g/mol | RDKit | |
| 155.02185764 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-2H,3H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GBKPNGVKZQBPCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | -1.004 | RDKit |
| Molar Refractivity | 33.495799999999996 | RDKit |
