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Molecule
5-Hydroxy-1H-Imidazole-4-Carboxamide
CAS: 56973-26-3 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56973-26-3
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
56973-26-3
SMILES
NC(=O)c1nc[nH]c1O
InChI Key
UEWSIIBPZOBMBL-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7)
Names and Synonyms
- 5-Hydroxy-1H-Imidazole-4-Carboxamide Synonym
- 1H-Imidazole-4-carboxamide, 5-hydroxy- Synonym
- 5-Hydroxy-1H-imidazole-4-carboxamide Synonym
- Bredinin aglycone Synonym
- 4-Carbamoyl-5-hydroxyimidazole Synonym
- 5-Hydroxyimidazole 4-carboxamide Synonym
- SM 108 Synonym
- SM 108 (antitumor agent) Synonym
- NSC 266026 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| 128.111 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1NC=NC1O | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UEWSIIBPZOBMBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | 5-Hydroxy-1H-imidazole-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.00000000000001 Ų | RDKit |
| 92.0 Ų | RDKit | |
| 87.68 Ų | chempirical lib | |
| LogP | -0.7858000000000005 | RDKit |
| -0.7858 | RDKit | |
| Molar Refractivity | 28.770400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
