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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 Weight:
86.09400000000001 g/mol
Names and Synonyms:
2-Imidazolidinone
Common Name
Katalin CE
Synonym
Imidazolidin-2-one
Synonym
CY 100
Synonym
NSC 3338
Synonym
NSC 21314
Synonym
1,3-Ethyleneurea
Synonym
2-Oxoimidazolidine
Synonym
Imidazolidinone
Synonym
Urea, N,N′-(1,2-ethanediyl)-
Synonym
SD 6073
Synonym
N,N′-Ethyleneurea
Synonym
2-Imidazolidone
Synonym
Ethyleneurea
Synonym
Urea, ethylene-
Synonym
2-Imidazolidinone
Synonym
Identifiers:
SMILES:
OC1=NCCN1
InChI:
InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
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 | 86.09 g/mol | Legacy Database |
| cas-boiling-point | 163 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NCCN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=YAMHXTCMCPHKLN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131 °C None | Legacy Database |
| cas-name | 2-Imidazolidinone None | Legacy Database |
| LogP | -0.4963999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.09400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 44.620000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.9335 | RDKit |