| Canonical Smiles | C1=CC(=C(C=C1[N+](=O)[O-])C=O)N |
|---|---|
| IUPAC Name | 2-amino-5-nitrobenzaldehyde |
| InChIKey | BXXBQHFYNFGHNG-UHFFFAOYSA-N |
| INCHI | 1S/C7H6N2O3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H,8H2 |
| Isomeric SMILES | C1=CC(=C(C=C1[N+](=O)[O-])C=O)N |
| PubChem CID | 279260 |
| Molecular Weight | 166.13 |
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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 | Nitrobenzaldehydes |
| Alternative Parents | Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Vinylogous amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Aryl-aldehyde - Vinylogous amide - 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 zwitterion - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Aldehyde - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 166.130 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 166.038 Da |
| Monoisotopic Mass | 166.038 Da |
| Topological Polar Surface Area | 88.900 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 190.000 |
| 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 |
