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Molecule
4-Maleimidobutyric Acid
CAS: 57078-98-5 · C8H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57078-98-5
- Molecular Formula
- C8H9NO4
- Molecular Mass
- 183.16 g/mol
Identifiers
CAS Registry Number
57078-98-5
SMILES
O=C(O)CCCN1C(=O)C=CC1=O
InChI Key
NCPQROHLJFARLL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13)
Names and Synonyms
- 4-Maleimidobutyric Acid Synonym
- 1H-Pyrrole-1-butanoic acid, 2,5-dihydro-2,5-dioxo- Synonym
- 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-butanoic acid Synonym
- γ-Maleimidobutyric acid Synonym
- 4-Maleimidobutyric acid Synonym
- ω-Maleimidobutyric acid Synonym
- N-(3-Carboxypropyl)maleimide Synonym
- 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid Synonym
- 4-Maleimidobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.163 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4H,1-2,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NCPQROHLJFARLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-Maleimidobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 74.45 Ų | chempirical lib | |
| LogP | -0.2238 | RDKit |
| Molar Refractivity | 42.72980000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 183.053157768 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.
External Resources
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MW = 183.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO4.
