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Molecule
1-Aminohydantoin
CAS: 6301-02-6 · C3H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6301-02-6
- Molecular Formula
- C3H5N3O2
- Molecular Mass
- 115.09 g/mol
Identifiers
CAS Registry Number
6301-02-6
SMILES
NN1CC(O)=NC1=O
InChI Key
KVYKDNGUEZRPGJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)
Names and Synonyms
- 1-Aminohydantoin Systematic Name
- 2,4-Imidazolidinedione, 1-amino- Synonym
- Hydantoin, 1-amino- Synonym
- 1-Amino-2,4-imidazolidinedione Synonym
- 1-Aminohydantoin Synonym
- NSC 44144 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.09 g/mol | CAS Common Chemistry |
| 115.09199999999998 g/mol | RDKit | |
| 115.092 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CN1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KVYKDNGUEZRPGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | 1-Aminohydantoin | 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 | 78.91999999999999 Ų | RDKit |
| 78.92 Ų | RDKit | |
| 78.69 Ų | chempirical lib | |
| LogP | -0.7478 | RDKit |
| Molar Refractivity | 26.353199999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 115.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 115.09 g/mol. Edit any field — others recompute live.
