| Canonical Smiles | C1=C(C(=O)NC(=N1)[O-])[N+]#N |
|---|---|
| IUPAC Name | 5-diazonio-6-oxo-1H-pyrimidin-2-olate |
| InChIKey | XFLJNCDBYCPPTE-UHFFFAOYSA-N |
| INCHI | 1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H-,6,7,9,10) |
| Molecular Weight | 138.08 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidones |
| Alternative Parents | Hydropyrimidines Heteroaromatic compounds Organic diazonium salts Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Lactam - Organic diazonium salt - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 138.080 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 138.018 Da |
| Monoisotopic Mass | 138.018 Da |
| Topological Polar Surface Area | 92.700 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 281.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
