1-(2,4-dichlorobenzyl)-5-nitro-1H-indole-2,3-dione 3-oxime , CAS No.303740-86-5

CAS: 303740-86-5 Cat. No.: D1256595 Peso molecular: 366.16 PubChem CID: 2768676

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1[N+](=O)[O-])C(=C(N2CC3=C(C=C(C=C3)Cl)Cl)O)N=O
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-5-nitro-3-nitrosoindol-2-ol
• InChIKey: KDPYBAYGLMHMEQ-UHFFFAOYSA-N
• INCHI: 1S/C15H9Cl2N3O4/c16-9-2-1-8(12(17)5-9)7-19-13-4-3-10(20(23)24)6-11(13)14(18-22)15(19)21/h1-6,21H,7H2
• Isómeros SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=C(N2CC3=C(C=C(C=C3)Cl)Cl)O)N=O
• PubChem CID: 2768676
• Peso molecular: 366.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Hydroxyindoles Indoles Nitroaromatic compounds Dichlorobenzenes Substituted pyrroles Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds C-nitroso compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Hydroxyindole - Indole - Nitroaromatic compound - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Organic nitroso compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: 366.200 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 364.997 Da
• Monoisotopic Mass: 364.997 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 492.000
• 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