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2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Pentanoic Acid
CAS: 57078-99-6 | C9H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57078-99-6
Molecular Formula:
C9H11NO4
Molecular Mass:
197.19 g/mol
Names and Synonyms:
2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Pentanoic Acid
1H-Pyrrole-1-pentanoic acid, 2,5-dihydro-2,5-dioxo-
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-pentanoic acid
N-(4-Carboxybutyl)maleimide
5-Maleimidopentanoic acid
Identifiers:
SMILES:
O=C(O)CCCCN1C(=O)C=CC1=O
InChI:
InChI=1S/C9H11NO4/c11-7-4-5-8(12)10(7)6-2-1-3-9(13)14/h4-5H,1-3,6H2,(H,13,14)
Key Properties
Melting Point
84-85 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 197.19 g/mol | CAS Common Chemistry |
| 197.19000000000003 g/mol | RDKit | |
| 197.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO4/c11-7-4-5-8(12)10(7)6-2-1-3-9(13)14/h4-5H,1-3,6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ACVAAFHNDGTZLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-pentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 0.1662999999999999 | RDKit |
| Molar Refractivity | 47.346800000000016 | RDKit |
