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Molecule
3-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)Benzoic Acid
CAS: 17057-07-7 · C11H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17057-07-7
- Molecular Formula
- C11H7NO4
- Molecular Mass
- 217.18 g/mol
Identifiers
CAS Registry Number
17057-07-7
SMILES
O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChI Key
ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)Benzoic Acid Systematic Name
- Benzoic acid, 3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)- Synonym
- Benzoic acid, m-maleimido- Synonym
- 3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid Synonym
- 3-Maleimidobenzoic acid Synonym
- m-Maleimidobenzoic acid Synonym
- (3-Carboxyphenyl)maleimide Synonym
- N-(3-Carboxyphenyl)maleimide Synonym
- NSC 201626 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 228-229 °C | CAS Common Chemistry |
| Molecular Mass | 217.18 g/mol | CAS Common Chemistry |
| 217.17999999999998 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 |
| 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 |
| 74.45 Ų | chempirical lib | |
| LogP | 0.8141999999999999 | RDKit |
| 0.8142 | RDKit | |
| Molar Refractivity | 55.03430000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 217.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7NO4.
