4-(4-Methyl-2,6-dinitroanilino)butanoic acid - ≥90% , CAS No.866156-00-5

CAS: 866156-00-5 Cat. No.: M951565 Molecular Weight: 283.24 PubChem CID: 3789352

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)[N+](=O)[O-])NCCCC(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(4-methyl-2,6-dinitroanilino)butanoic acid
• InChIKey: JKEBSNUAMSJFCL-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O6/c1-7-5-8(13(17)18)11(9(6-7)14(19)20)12-4-2-3-10(15)16/h5-6,12H,2-4H2,1H3,(H,15,16)
• Isomeric SMILES: CC1=CC(=C(C(=C1)[N+](=O)[O-])NCCCC(=O)O)[N+](=O)[O-]
• PubChem CID: 3789352
• Molecular Weight: 283.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Nitrotoluenes
          • Level6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Dinitroanilines Gamma amino acids and derivatives Nitrobenzenes Phenylalkylamines Aminotoluenes Nitroaromatic compounds Secondary alkylarylamines Amino fatty acids Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Dinitroaniline - Gamma amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Amino fatty acid - Secondary aliphatic/aromatic amine - Fatty acyl - Amino acid or derivatives - Amino acid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Organic zwitterion - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 283.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 283.08 Da
• Monoisotopic Mass: 283.08 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 353.000
• 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