| Canonical Smiles | CNC1=C(C=CC(=C1)OCC2=CC=CC=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | N-methyl-2-nitro-5-phenylmethoxyaniline |
| InChIKey | AECXJADMKJXBOY-UHFFFAOYSA-N |
| INCHI | 1S/C14H14N2O3/c1-15-13-9-12(7-8-14(13)16(17)18)19-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3 |
| Isomeric SMILES | CNC1=C(C=CC(=C1)OCC2=CC=CC=C2)[N+](=O)[O-] |
| PubChem CID | 67954051 |
| Molecular Weight | 258.27 |
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 | Aminophenyl ethers Phenylalkylamines Phenoxy compounds Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Aminophenyl ether - Aniline or substituted anilines - Phenylalkylamine - Phenol ether - Nitroaromatic compound - Phenoxy compound - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Secondary amine - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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 | 258.269 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 258.1 Da |
| Monoisotopic Mass | 258.1 Da |
| Topological Polar Surface Area | 67.100 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 287.000 |
| 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 |
