2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid , CAS No.127971-53-3

CAS: 127971-53-3 Cat. No.: M1025448 Peso molecular: 311.29 Número EC: 850-445-7 PubChem CID: 3080365

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
• InChIKey: OYOCXOGNLMMZMC-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
• Isómeros SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
• PubChem CID: 3080365
• Peso molecular: 311.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Dinitroanilines Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Aminotoluenes Benzoyl derivatives Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Dinitrotoluene - Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Nitrobenzene - Benzoic acid - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Secondary aliphatic/aromatic amine - Amino acid - C-nitro compound - Amino acid or derivatives - Organic nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 311.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 311.112 Da
• Monoisotopic Mass: 311.112 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 428.000
• 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