(3Z)-1-(2,6-dichlorobenzyl)-1H-indole-2,3-dione 3-oxime , CAS No.1164479-10-0

CAS: 1164479-10-0 Cat. No.: Z1343895 Molecular Weight: 321.16 PubChem CID: 1486584

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2CC3=C(C=CC=C3Cl)Cl)O)N=O
• IUPAC Name: 1-[(2,6-dichlorophenyl)methyl]-3-nitrosoindol-2-ol
• InChIKey: RZBLUDCBHZNVQF-UHFFFAOYSA-N
• INCHI: 1S/C15H10Cl2N2O2/c16-11-5-3-6-12(17)10(11)8-19-13-7-2-1-4-9(13)14(18-21)15(19)20/h1-7,20H,8H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(N2CC3=C(C=CC=C3Cl)Cl)O)N=O
• PubChem CID: 1486584
• Molecular Weight: 321.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Hydroxyindoles Indoles Dichlorobenzenes Substituted pyrroles Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds C-nitroso compounds Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Hydroxyindole - Indole - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Organic nitroso compound - Azacycle - C-nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 321.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 320.012 Da
• Monoisotopic Mass: 320.012 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 375.000
• 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