| Canonical Smiles | COC1=C(C=CC(=C1[N+](=O)[O-])C=O)OCC2=CC=CC=C2 |
|---|---|
| IUPAC Name | 3-methoxy-2-nitro-4-phenylmethoxybenzaldehyde |
| InChIKey | GWLAEBPGTQVKBA-UHFFFAOYSA-N |
| INCHI | 1S/C15H13NO5/c1-20-15-13(21-10-11-5-3-2-4-6-11)8-7-12(9-17)14(15)16(18)19/h2-9H,10H2,1H3 |
| Isomeric SMILES | COC1=C(C=CC(=C1[N+](=O)[O-])C=O)OCC2=CC=CC=C2 |
| Molecular Weight | 287.27 |
| Reaxy-Rn | 2001842 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2001842&ln= |
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 | Nitrobenzaldehydes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Nitrobenzaldehyde - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - 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 | 287.270 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 287.079 Da |
| Monoisotopic Mass | 287.079 Da |
| Topological Polar Surface Area | 81.400 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 350.000 |
| 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 |
