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Molecule
6-Hydroxy-5-Nitro-4(3H)-Pyrimidinone
CAS: 2164-83-2 · C4H3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2164-83-2
- Molecular Formula
- C4H3N3O4
- Molecular Mass
- 157.08 g/mol
Identifiers
CAS Registry Number
2164-83-2
SMILES
O=[N+]([O-])c1c(O)ncnc1O
InChI Key
ABTLZAVJDRUDNG-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)
Names and Synonyms
- 6-Hydroxy-5-Nitro-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 6-hydroxy-5-nitro- Synonym
- 4,6-Pyrimidinediol, 5-nitro- Synonym
- 4(1H)-Pyrimidinone, 6-hydroxy-5-nitro- Synonym
- 6-Hydroxy-5-nitro-4(3H)-pyrimidinone Synonym
- 5-Nitro-4,6-dihydroxypyrimidine Synonym
- 5-Nitro-4,6-pyrimidinediol Synonym
- 4,6-Dihydroxy-5-nitropyrimidine Synonym
- NSC 36909 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.08 g/mol | CAS Common Chemistry |
| 157.08499999999998 g/mol | RDKit | |
| 157.085 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=NC(O)=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ABTLZAVJDRUDNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Hydroxy-5-nitro-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.38000000000001 Ų | RDKit |
| 109.38 Ų | RDKit | |
| 103.48 Ų | chempirical lib | |
| LogP | -0.20400000000000024 | RDKit |
| -0.204 | RDKit | |
| Molar Refractivity | 32.016000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.012355576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 157.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3N3O4.
