3-(4-Nitroanilino)-1H-indole-2-carbaldehyde - ≥95% , CAS No.167954-14-5

CAS: 167954-14-5 Cat. No.: N1352898 Peso molecular: 281.27

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(N2)C=O)NC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 3-(4-nitroanilino)-1H-indole-2-carbaldehyde
• InChIKey: FFUSCPQVEJMTEU-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O3/c19-9-14-15(12-3-1-2-4-13(12)17-14)16-10-5-7-11(8-6-10)18(20)21/h1-9,16-17H
• Peso molecular: 281.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Aryl-aldehydes Substituted pyrroles Primary aromatic amines Vinylogous amides Heteroaromatic compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Aryl-aldehyde - Monocyclic benzene moiety - Primary aromatic amine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrrole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organooxygen compound - Organonitrogen compound - Aldehyde - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 281.270 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 281.08 Da
• Monoisotopic Mass: 281.08 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• 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