| ALogP | 0.1 |
|---|
| Canonical Smiles | CN1C=C(C(=N1)C#N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-methyl-4-nitropyrazole-3-carbonitrile |
| InChIKey | MVTSLZIUHFKPMJ-UHFFFAOYSA-N |
| INCHI | 1S/C5H4N4O2/c1-8-3-5(9(10)11)4(2-6)7-8/h3H,1H3 |
| Isomeric SMILES | CN1C=C(C(=N1)C#N)[N+](=O)[O-] |
| PubChem CID | 535951 |
| Molecular Weight | 152.11 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - Carbonitrile - Nitrile - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 152.110 g/mol |
|---|---|
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 152.033 Da |
| Monoisotopic Mass | 152.033 Da |
| Topological Polar Surface Area | 87.400 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 214.000 |
| 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 |
