N-butyl-4-methyl-2,6-dinitroaniline , CAS No.83757-42-0

CAS: 83757-42-0 Cat. No.: N991310 Molecular Weight: 253.26 PubChem CID: 3738431

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCNC1=C(C=C(C=C1[N+](=O)[O-])C)[N+](=O)[O-]
• IUPAC Name: N-butyl-4-methyl-2,6-dinitroaniline
• InChIKey: KBKNKPRDTRWITD-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O4/c1-3-4-5-12-11-9(13(15)16)6-8(2)7-10(11)14(17)18/h6-7,12H,3-5H2,1-2H3
• Isomeric SMILES: CCCCNC1=C(C=C(C=C1[N+](=O)[O-])C)[N+](=O)[O-]
• PubChem CID: 3738431
• Molecular Weight: 253.26

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 Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Aminotoluenes Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxide - Organic salt - Organic zwitterion - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - 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: 253.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 253.106 Da
• Monoisotopic Mass: 253.106 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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