| Canonical Smiles | CC1=CC(=C(C=C1)C2=CC=C(O2)C=O)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-(4-methyl-2-nitrophenyl)furan-2-carbaldehyde |
| InChIKey | UAAULAKHYRANRB-UHFFFAOYSA-N |
| INCHI | 1S/C12H9NO4/c1-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)17-12/h2-7H,1H3 |
| Isomeric SMILES | CC1=CC(=C(C=C1)C2=CC=C(O2)C=O)[N+](=O)[O-] |
| PubChem CID | 886646 |
| Molecular Weight | 231.207 |
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 Aryl-aldehydes Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - Aryl-aldehyde - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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 | 231.200 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 231.053 Da |
| Monoisotopic Mass | 231.053 Da |
| Topological Polar Surface Area | 76.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 301.000 |
| 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 |
