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Molecule
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 Mass
- 148.55 g/mol
Identifiers
CAS Registry Number
13214-53-4
SMILES
O=C(Cl)N1CCN=C1O
InChI Key
NXJZQSRAFBHNLI-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
Names and Synonyms
- 2-Oxo-1-Imidazolidinecarbonyl Chloride Systematic Name
- 1-Imidazolidinecarbonyl chloride, 2-oxo- Synonym
- 2-Oxo-1-imidazolidinecarbonyl chloride Synonym
- Ethyleneallophanoyl chloride Synonym
- N-(Chlorocarbonyl)-2-imidazolidinone Synonym
- 2-Imidazolidone-1-carbonyl chloride Synonym
- 2-Oxoimidazolidinocarbonyl chloride Synonym
- 1-(Chlorocarbonyl)-2-imidazolidinone Synonym
- N-(Chlorocarbonyl)ethyleneurea Synonym
- 1-Chlorocarbonyl-2-oxoimidazoline Synonym
- 2-Hydroxy-4,5-dihydro-1H-imidazole-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.55 g/mol | CAS Common Chemistry |
| 148.549 g/mol | RDKit | |
| 148.546 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)N1C(=O)NCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NXJZQSRAFBHNLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-153 °C | CAS Common Chemistry |
| Name | 2-Oxo-1-imidazolidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| 52.9 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | 0.5748000000000001 | RDKit |
| 0.5748 | RDKit | |
| Molar Refractivity | 32.885799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 148.00395508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 148.55 g/mol. Edit any field — others recompute live.
