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2-Oxo-1-Imidazolidinecarbonyl Chloride
CAS: 13214-53-4 | C4H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13214-53-4
Molecular Formula:
C4H5ClN2O2
Molecular Weight:
148.549 g/mol
Names and Synonyms:
2-Oxo-1-Imidazolidinecarbonyl Chloride
2-Hydroxy-4,5-dihydro-1H-imidazole-1-carbonyl chloride
1-Chlorocarbonyl-2-oxoimidazoline
N-(Chlorocarbonyl)ethyleneurea
1-(Chlorocarbonyl)-2-imidazolidinone
2-Oxoimidazolidinocarbonyl chloride
2-Imidazolidone-1-carbonyl chloride
N-(Chlorocarbonyl)-2-imidazolidinone
Ethyleneallophanoyl chloride
2-Oxo-1-imidazolidinecarbonyl chloride
1-Imidazolidinecarbonyl chloride, 2-oxo-
Identifiers:
SMILES:
O=C(Cl)N1CCN=C1O
InChI:
InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.55 g/mol | Legacy Database |
| cas-canonical-smile | O=C(Cl)N1C(=O)NCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NXJZQSRAFBHNLI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-153 °C None | Legacy Database |
| cas-name | 2-Oxo-1-imidazolidinecarbonyl chloride None | Legacy Database |
| LogP | 0.5748000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.549 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.00395508 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.885799999999996 | RDKit |
