7-nitroindolina-2,3-diona - ≥98% , CAS No.112656-95-8

CAS: 112656-95-8 Cat. No.: N165970 Peso molecular: 192.13 Número EC: 808-794-8

GRADE & PURITY ≥98%

Synonyms

1H-Indole-2,3-dione, 7-nitro- | 7-nitro-2,3-dihydro-1H-indole-2,3-dione | SCHEMBL505409 | MFCD02066502 | AKOS002367325 | FT-0660923 | DS-1415 | SB64037 | 7-nitro-1H-indole-2,3-dione | DTXSID20397444 | A894553 | SY030053 | 7-Nitroindoline-2,3-dione | A8468

Storage

Temperatura ambiente, cargado con argón

Shipped In

Normal

Specifications

Sinónimos

1H-Indole-2, 3-dione, 7-nitro- | 7-nitro-2, 3-dihydro-1H-indole-2, 3-dione | SCHEMBL505409 | MFCD02066502 | AKOS002367325 | FT-0660923 | DS-1415 | SB64037 | 7-nitro-1H-indole-2, 3-dione | DTXSID20397444 | A894553 | SY030053 | 7-Nitroindoline-2, 3-dione | A8468

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente, cargado con argón

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)[N+](=O)[O-])NC(=O)C2=O
• IUPAC Name: 7-nitro-1H-indole-2,3-dione
• InChIKey: GVZRFFXBGZSJTH-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)9-8(7)12/h1-3H,(H,9,11,12)
• Isómeros SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])NC(=O)C2=O
• Peso molecular: 192.13
• Reaxy-Rn: 179783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=179783&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Nitroaromatic compounds Aryl ketones Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Nitroaromatic compound - Aryl ketone - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Carbonyl group - Organic cation - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 192.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 192.017 Da
• Monoisotopic Mass: 192.017 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 309.000
• 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