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Molecule
N-Hydroxysuccinimide
CAS: 6066-82-6 · C4H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6066-82-6
- Molecular Formula
- C4H5NO3
- Molecular Mass
- 115.09 g/mol
Identifiers
CAS Registry Number
6066-82-6
SMILES
O=C1CCC(=O)N1O
InChI Key
NQTADLQHYWFPDB-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2
Names and Synonyms
- N-Hydroxysuccinimide Common Name
- 2,5-Pyrrolidinedione, 1-hydroxy- Synonym
- Succinimide, N-hydroxy- Synonym
- 1-Hydroxy-2,5-pyrrolidinedione Synonym
- N-Hydroxysuccinimide Synonym
- Hydroxysuccinimide Synonym
- 1-Hydroxysuccinimide Synonym
- N-Hydroxy-2,5-dioxopyrrolidine Synonym
- NSC 74335 Synonym
- N-Hydroxypyrrolidine-2,5-dione Synonym
- NHS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.09 g/mol | CAS Common Chemistry |
| 115.088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Hydroxysuccinimide | CAS Common Chemistry |
| Canonical SMILES | O=C1N(O)C(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NQTADLQHYWFPDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | N-Hydroxysuccinimide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | -0.4754 | RDKit |
| Molar Refractivity | 22.873499999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 115.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 115.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO3.
