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Parabanic Acid
CAS: 120-89-8 | C3H2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-89-8
Molecular Formula:
C3H2N2O3
Molecular Mass:
114.06 g/mol
Names and Synonyms:
Parabanic Acid
2,4,5-Imidazolidinetrione
Parabanic acid
Imidazolidinetrione
Oxalylurea
Trioxoimidazolidine
NSC 9789
Parabenic acid
Identifiers:
SMILES:
O=C1N=C(O)C(=O)N1
InChI:
InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
Key Properties
Melting Point
244 °C (decomp)
CAS Common Chemistry
Density
1.71 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.06 g/mol | CAS Common Chemistry |
| 114.05999999999997 g/mol | RDKit | |
| 114.006541924 g/mol | RDKit | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.712 g/cm3 @ Temp: -5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFLIKDUSUDBGCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C (decomp) | CAS Common Chemistry |
| Name | Parabanic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.75999999999999 Ų | RDKit |
| LogP | -0.8072999999999999 | RDKit |
| Molar Refractivity | 23.602500000000003 | RDKit |
