5,7-Dinitroindoline , CAS No.67932-53-0

CAS: 67932-53-0 Cat. No.: D1298161 分子式: C₈H₇N₃O₄ 分子量: 209.16 EC番号: 668-945-7 PubChem CID: 4390554

Storage

Room temperature

Shipped In

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Specifications

保管条件

Room temperature

入荷

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名前と識別子

• カノニカル・スマイル: C1CNC2=C1C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 5,7-dinitro-2,3-dihydro-1H-indole
• InChIKey: IQBPCKCYMCICBK-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O4/c12-10(13)6-3-5-1-2-9-8(5)7(4-6)11(14)15/h3-4,9H,1-2H2
• 異性体SMILES: C1CNC2=C1C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 4390554
• 分子量: 209.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines Aralkylamines Benzenoids 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 - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Amine - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 209.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 209.044 Da
• Monoisotopic Mass: 209.044 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 285.000
• 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