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Molecule
Ammelide
CAS: 645-93-2 · C3H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 645-93-2
- Molecular Formula
- C3H4N4O2
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
645-93-2
SMILES
N=c1nc(O)[nH]c(O)n1
InChI Key
YSKUZVBSHIWEFK-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
Names and Synonyms
- Ammelide Synonym
- 1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino- Synonym
- Ammelide Synonym
- s-Triazine-2,4(1H,3H)-dione, 6-amino- Synonym
- s-Triazine-2,4(1H,3H)-dione, dihydro-6-imino- Synonym
- 6-Amino-1,3,5-triazine-2,4(1H,3H)-dione Synonym
- Melanurenic acid Synonym
- Ammelid Synonym
- 2-Amino-1,3,5-triazine-4,6-dione Synonym
- s-Dihydroxyaminotriazine Synonym
- 2-Amino-4,6-dihydroxy-s-triazine Synonym
- GS 35713 Synonym
- NSC 8146 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.09099999999998 g/mol | RDKit | |
| 128.091 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammelide | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YSKUZVBSHIWEFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammelide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.88 Ų | RDKit |
| LogP | -1.3046300000000004 | RDKit |
| -1.3046 | RDKit | |
| Molar Refractivity | 25.567 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.033425368 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 = 128.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N4O2.
