| Canonical Smiles | COC1=C(C=CC=C1[N+](=O)[O-])N |
|---|---|
| IUPAC Name | 2-methoxy-3-nitroaniline |
| InChIKey | GVBUHJSIDPIOBZ-UHFFFAOYSA-N |
| INCHI | 1S/C7H8N2O3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,8H2,1H3 |
| Isomeric SMILES | COC1=C(C=CC=C1[N+](=O)[O-])N |
| PubChem CID | 66559 |
| Molecular Weight | 168.15 |
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 | Nitrophenyl ethers |
| Alternative Parents | Methoxyanilines Aminophenyl ethers Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers 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 | Nitrophenyl ether - Methoxyaniline - Aminophenyl ether - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Anisole - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Primary amine - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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 | 168.150 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 168.053 Da |
| Monoisotopic Mass | 168.053 Da |
| Topological Polar Surface Area | 81.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 169.000 |
| 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 |
