| Canonical Smiles | COC1=C(C(=C(C=C1)OC)[N+](=O)[O-])C(=O)N |
|---|---|
| IUPAC Name | 3,6-dimethoxy-2-nitrobenzamide |
| InChIKey | IIVVGIHHLJDOIE-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N2O5/c1-15-5-3-4-6(16-2)8(11(13)14)7(5)9(10)12/h3-4H,1-2H3,(H2,10,12) |
| Molecular Weight | 226.190 |
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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 | Nitrophenyl ethers |
| Alternative Parents | Dimethoxybenzenes Benzamides Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Dimethoxybenzene - P-dimethoxybenzene - Methoxyaniline - Benzoic acid or derivatives - Benzamide - Phenol ether - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Benzoyl - Anisole - Alkyl aryl ether - C-nitro compound - Carboxamide group - Organic nitro compound - Primary carboxylic acid amide - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 226.190 g/mol |
|---|---|
| XLogP3 | -0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 226.059 Da |
| Monoisotopic Mass | 226.059 Da |
| Topological Polar Surface Area | 107.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 278.000 |
| 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 |
