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Molecule
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
Identifiers
CAS Registry Number
120-89-8
SMILES
O=C1N=C(O)C(=O)N1
InChI Key
ZFLIKDUSUDBGCD-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
Names and Synonyms
- Parabanic Acid Common Name
- 2,4,5-Imidazolidinetrione Synonym
- Parabanic acid Synonym
- Imidazolidinetrione Synonym
- Oxalylurea Synonym
- Trioxoimidazolidine Synonym
- NSC 9789 Synonym
- Parabenic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.06 g/mol | CAS Common Chemistry |
| 114.05999999999997 g/mol | RDKit | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.712 g/cm3 @ -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 |
| 78.76 Ų | RDKit | |
| LogP | -0.8072999999999999 | RDKit |
| -0.8073 | RDKit | |
| Molar Refractivity | 23.602500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 114.006541924 g/mol | RDKit |
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
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.
External Resources
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Quick conversion
MW = 114.06 g/mol; density = 1.710 g/mL. Edit any field — others recompute live.
