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Molecule
6-Methyl-5-Nitro-2,4(1H,3H)-Pyrimidinedione
CAS: 16632-21-6 · C5H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16632-21-6
- Molecular Formula
- C5H5N3O4
- Molecular Mass
- 171.11 g/mol
Identifiers
CAS Registry Number
16632-21-6
SMILES
Cc1nc(O)nc(O)c1[N+](=O)[O-]
InChI Key
LIVYMRJSNFHYEN-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
Names and Synonyms
- 6-Methyl-5-Nitro-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro- Synonym
- Uracil, 6-methyl-5-nitro- Synonym
- 6-Methyl-5-nitro-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Nitro-6-methyluracil Synonym
- 6-Methyl-5-nitrouracil Synonym
- 2,4-Dihydroxy-6-methyl-5-nitropyrimidine Synonym
- NSC 40201 Synonym
- 2,4-Dihydroxy-5-nitro-6-methylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.11199999999997 g/mol | RDKit | |
| 171.112 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(=C(N1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LIVYMRJSNFHYEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Methyl-5-nitro-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.38000000000002 Ų | RDKit |
| 109.38 Ų | RDKit | |
| 103.48 Ų | chempirical lib | |
| LogP | 0.10441999999999985 | RDKit |
| 0.1044 | RDKit | |
| Molar Refractivity | 36.75300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 171.02800564 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 = 171.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N3O4.
