Back to Search
Molecule
N-(2-Aminoethyl)Maleimide Hydrochloride
CAS: 134272-64-3 · C6H9ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134272-64-3
- Molecular Formula
- C6H9ClN2O2
- Molecular Mass
- 176.60 g/mol
Identifiers
CAS Registry Number
134272-64-3
SMILES
Cl.NCCN1C(=O)C=CC1=O
InChI Key
NJQOCRDPGFWEKA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2.ClH/c7-3-4-8-5(9)1-2-6(8)10;/h1-2H,3-4,7H2;1H
Names and Synonyms
- N-(2-Aminoethyl)Maleimide Hydrochloride Synonym
- 1H-Pyrrole-2,5-dione, 1-(2-aminoethyl)-, hydrochloride (1:1) Synonym
- 1H-Pyrrole-2,5-dione, 1-(2-aminoethyl)-, monohydrochloride Synonym
- N-(2-Aminoethyl)maleimide hydrochloride Synonym
- 1-(2-Amino-ethyl)-pyrrole-2,5-dione hydrochloride Synonym
- 1-(2-Aminoethyl)-1H-pyrrole-2,5-dione hydrochloride Synonym
- 2-Maleimidoethylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.60 g/mol | CAS Common Chemistry |
| 176.603 g/mol | RDKit | |
| 176.6 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=CC(=O)N1CCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2.ClH/c7-3-4-8-5(9)1-2-6(8)10;/h1-2H,3-4,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NJQOCRDPGFWEKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Aminoethyl)maleimide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.4 Ų | RDKit |
| 63.17 Ų | chempirical lib | |
| LogP | -0.7081000000000002 | RDKit |
| -0.7081 | RDKit | |
| Molar Refractivity | 42.162400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 176.035255208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 176.60 g/mol. Edit any field — others recompute live.
