| ALogP | 1.9 |
|---|
| Canonical Smiles | CN1CCC2=C1C=CC(=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-methyl-5-nitro-2,3-dihydroindole |
| InChIKey | VNTWOKSFYDNPED-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3 |
| Isomeric SMILES | CN1CCC2=C1C=CC(=C2)[N+](=O)[O-] |
| PubChem CID | 167738 |
| Molecular Weight | 178.19 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles and derivatives |
| Alternative Parents | Nitroaromatic compounds Dialkylarylamines Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole or derivatives - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
| External Descriptors | Not available |
| Molecular Weight | 178.190 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 178.074 Da |
| Monoisotopic Mass | 178.074 Da |
| Topological Polar Surface Area | 49.100 Ų |
| Heavy Atom Count | 13 |
| 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 |
