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Molecule
2-Imidazolidinone
CAS: 120-93-4 · C3H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-93-4
- Molecular Formula
- C3H6N2O
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
120-93-4
SMILES
OC1=NCCN1
InChI Key
YAMHXTCMCPHKLN-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
Names and Synonyms
- 2-Imidazolidinone Systematic Name
- 2-Imidazolidinone Synonym
- Urea, ethylene- Synonym
- Ethyleneurea Synonym
- 2-Imidazolidone Synonym
- N,N′-Ethyleneurea Synonym
- SD 6073 Synonym
- Urea, N,N′-(1,2-ethanediyl)- Synonym
- Imidazolidinone Synonym
- 2-Oxoimidazolidine Synonym
- 1,3-Ethyleneurea Synonym
- NSC 21314 Synonym
- NSC 3338 Synonym
- CY 100 Synonym
- Imidazolidin-2-one Synonym
- Katalin CE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.09400000000001 g/mol | RDKit | |
| 86.094 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=YAMHXTCMCPHKLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 2-Imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | -0.4963999999999999 | RDKit |
| -0.4964 | RDKit | |
| Molar Refractivity | 22.9335 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 86.048012812 g/mol | RDKit |
| Boiling Point | 163 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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
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MW = 86.09 g/mol. Edit any field — others recompute live.
