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3-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)Benzoic Acid
CAS: 17057-07-7 | C11H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17057-07-7
Molecular Formula:
C11H7NO4
Molecular Mass:
217.18 g/mol
Names and Synonyms:
3-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)Benzoic Acid
Benzoic acid, 3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-
Benzoic acid, m-maleimido-
3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
3-Maleimidobenzoic acid
m-Maleimidobenzoic acid
(3-Carboxyphenyl)maleimide
N-(3-Carboxyphenyl)maleimide
NSC 201626
Identifiers:
SMILES:
O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChI:
InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
Key Properties
Melting Point
228-229 °C
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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6
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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 |
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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 | 217.18 g/mol | CAS Common Chemistry |
| 217.17999999999998 g/mol | RDKit | |
| 217.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)N2C(=O)C=CC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZJGBFJBMTKEFNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-229 °C | CAS Common Chemistry |
| Name | 3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 0.8141999999999999 | RDKit |
| Molar Refractivity | 55.03430000000001 | RDKit |
