| Canonical Smiles | CN1C2=C(C=C(C=C2)I)C(=O)N1 |
|---|---|
| IUPAC Name | 5-iodo-1-methyl-2H-indazol-3-one |
| InChIKey | FLPWQKBQGPPFME-UHFFFAOYSA-N |
| INCHI | 1S/C8H7IN2O/c1-11-7-3-2-5(9)4-6(7)8(12)10-11/h2-4H,1H3,(H,10,12) |
| Isomeric SMILES | CN1C2=C(C=C(C=C2)I)C(=O)N1 |
| PubChem CID | 58042184 |
| Molecular Weight | 274.06 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrazoles |
| Subclass | Indazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indazoles |
| Alternative Parents | Pyrazolones Benzenoids Aryl iodides Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indazole - Benzopyrazole - Benzenoid - Pyrazolinone - Aryl iodide - Aryl halide - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. |
| External Descriptors | Not available |
| Molecular Weight | 274.060 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 273.96 Da |
| Monoisotopic Mass | 273.96 Da |
| Topological Polar Surface Area | 32.299 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 209.000 |
| 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 |
