| Canonical Smiles | C1=CC(=CC2=C1C=CN=C2Cl)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-chloro-7-nitroisoquinoline |
| InChIKey | HGIRABLPBGPANF-UHFFFAOYSA-N |
| INCHI | 1S/C9H5ClN2O2/c10-9-8-5-7(12(13)14)2-1-6(8)3-4-11-9/h1-5H |
| Isomeric SMILES | C1=CC(=CC2=C1C=CN=C2Cl)[N+](=O)[O-] |
| PubChem CID | 21862657 |
| Molecular Weight | 208.6 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolines and derivatives |
| Alternative Parents | Nitroaromatic compounds 2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinoline - Nitroaromatic compound - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. |
| External Descriptors | Not available |
| Molecular Weight | 208.600 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 208.004 Da |
| Monoisotopic Mass | 208.004 Da |
| Topological Polar Surface Area | 58.700 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 231.000 |
| 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 |
