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Molecule
2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Acetic Acid
CAS: 25021-08-3 · C6H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25021-08-3
- Molecular Formula
- C6H5NO4
- Molecular Mass
- 155.11 g/mol
Identifiers
CAS Registry Number
25021-08-3
SMILES
O=C(O)CN1C(=O)C=CC1=O
InChI Key
GBKPNGVKZQBPCZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-2H,3H2,(H,10,11)
Names and Synonyms
- 2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Acetic Acid Systematic Name
- 1H-Pyrrole-1-acetic acid, 2,5-dihydro-2,5-dioxo- Synonym
- 3-Pyrroline-1-acetic acid, 2,5-dioxo- Synonym
- 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic acid Synonym
- Acetic acid, maleimido- Synonym
- N-(Carboxymethyl)maleimide Synonym
- Maleimidoacetic acid Synonym
- N-Maleimidoglycine Synonym
- N-Maleoylglycine Synonym
- NSC 266055 Synonym
- N-Glycinylmaleimide Synonym
- 2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid Synonym
- 2,5-Dihydro-2,5-dioxopyrrol-1-ylacetic acid Synonym
- (2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid Synonym
- 2-Maleimidoacetic acid Synonym
- 2-Maleimido acetic acid Synonym
- 2-(2,5-Dioxopyrrol-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.11 g/mol | CAS Common Chemistry |
| 155.10899999999998 g/mol | RDKit | |
| 155.109 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 |
| 74.45 Ų | chempirical lib | |
| LogP | -1.004 | RDKit |
| Molar Refractivity | 33.495799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 155.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 155.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO4.
