5-methoxy-6-nitro-2,3-dihydro-1H-indole - ≥97% , CAS No.23772-38-5

CAS: 23772-38-5 Cat. No.: M175857 Molecular Weight: 194.19

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: COC1=C(C=C2C(=C1)CCN2)[N+](=O)[O-]
• IUPAC Name: 5-methoxy-6-nitro-2,3-dihydro-1H-indole
• InChIKey: XTJWZASEAYSGRT-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O3/c1-14-9-4-6-2-3-10-7(6)5-8(9)11(12)13/h4-5,10H,2-3H2,1H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)CCN2)[N+](=O)[O-]
• Molecular Weight: 194.19
• Reaxy-Rn: 1458909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1458909&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Methoxyanilines Nitroaromatic compounds Anisoles Secondary alkylarylamines Aralkylamines Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Methoxyaniline - Nitroaromatic compound - Anisole - Phenol ether - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Ether - Organic oxoazanium - Azacycle - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Amine - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 194.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.069 Da
• Monoisotopic Mass: 194.069 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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