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Molecule
5-Aminoimidazole-4-Carboxamide
CAS: 360-97-4 · C4H6N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 360-97-4
- Molecular Formula
- C4H6N4O
- Molecular Mass
- 126.12 g/mol
Identifiers
CAS Registry Number
360-97-4
SMILES
N=C(O)c1nc[nH]c1N
InChI Key
DVNYTAVYBRSTGK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
Names and Synonyms
- 5-Aminoimidazole-4-Carboxamide Systematic Name
- 1H-Imidazole-4-carboxamide, 5-amino- Synonym
- Imidazole-4-carboxamide, 5-amino- Synonym
- 5-Amino-1H-imidazole-4-carboxamide Synonym
- AIC Synonym
- 4-Aminoimidazole-5-carboxamide Synonym
- 5-Aminoimidazole-4-carboxamide Synonym
- AICA Synonym
- Ba 2756 Synonym
- 4-Carboxamido-5-aminoimidazole Synonym
- 4-Carbamoyl-5-aminoimidazole Synonym
- 5-Amino-4-carbamoylimidazole Synonym
- NSC 7784 Synonym
- 4-Amino-5-carbamoylimidazole Synonym
- 5-Amino-1H-imidazole-4-carboxylic acid amide Synonym
- 5-Amino-3H-imidazole-4-carboxamide Synonym
- 4-Amino-1H-imidazole-5-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.12 g/mol | CAS Common Chemistry |
| 126.119 g/mol | RDKit | |
| 127.127 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1NC=NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C (decomp) | CAS Common Chemistry |
| Name | 5-Aminoimidazole-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.77999999999999 Ų | RDKit |
| 98.78 Ų | RDKit | |
| LogP | -0.1247299999999999 | RDKit |
| -0.1247 | RDKit | |
| Molar Refractivity | 32.4576 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.05416081199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 126.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4O.
