4-(Methylamino)-3-nitrobenzamide - ≥95% , CAS No.41263-66-5

CAS: 41263-66-5 Cat. No.: M992579 Molecular Weight: 195.18 PubChem CID: 21014869

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]
• IUPAC Name: 4-(methylamino)-3-nitrobenzamide
• InChIKey: WNOSSDZXZJHRNE-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O3/c1-10-6-3-2-5(8(9)12)4-7(6)11(13)14/h2-4,10H,1H3,(H2,9,12)
• Isomeric SMILES: CNC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]
• PubChem CID: 21014869
• Molecular Weight: 195.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Secondary alkylarylamines Primary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Amino acid or derivatives - Carboxamide group - Organic nitro compound - C-nitro compound - Primary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Organic salt - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 195.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.064 Da
• Monoisotopic Mass: 195.064 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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