for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CNC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC |
|---|---|
| IUPAC Name | methyl 5-(methylamino)-2-nitrobenzoate |
| InChIKey | PBMGKPKKYDPJMG-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N2O4/c1-10-6-3-4-8(11(13)14)7(5-6)9(12)15-2/h3-5,10H,1-2H3 |
| Isomeric SMILES | CNC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC |
| Molecular Weight | 210.19 |
| Reaxy-Rn | 45512302 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45512302&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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Methyl esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Secondary amine - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 210.190 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 210.064 Da |
| Monoisotopic Mass | 210.064 Da |
| Topological Polar Surface Area | 84.200 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 251.000 |
| 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 |
