| Canonical Smiles | CC1=CC(=C(C(=C1)C)[N+](=O)[O-])C |
|---|---|
| IUPAC Name | 1,3,5-trimethyl-2-nitrobenzene |
| InChIKey | SCEKDQTVGHRSNS-UHFFFAOYSA-N |
| INCHI | 1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3 |
| Isomeric SMILES | CC1=CC(=C(C(=C1)C)[N+](=O)[O-])C |
| Alternate CAS | 603-71-4 |
| PubChem CID | 69051 |
| NSC Number | 5413 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitrotoluenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitrotoluene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 165.190 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 165.079 Da |
| Monoisotopic Mass | 165.079 Da |
| Topological Polar Surface Area | 45.800 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 164.000 |
| 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 |
