6‐chloro‐5‐nitro‐1H‐indole - ≥97% , CAS No.172078-39-6

CAS: 172078-39-6 Cat. No.: C174952 Molecular Weight: 196.591

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CNC2=CC(=C(C=C21)[N+](=O)[O-])Cl
• IUPAC Name: 6-chloro-5-nitro-1H-indole
• InChIKey: WZVBKWHXWRBUHL-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClN2O2/c9-6-4-7-5(1-2-10-7)3-8(6)11(12)13/h1-4,10H
• Isomeric SMILES: C1=CNC2=CC(=C(C=C21)[N+](=O)[O-])Cl
• Molecular Weight: 196.591
• Reaxy-Rn: 13575010
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13575010&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Aryl chlorides Pyrroles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Nitroaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Pyrrole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 196.590 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 196.004 Da
• Monoisotopic Mass: 196.004 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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