7-Methyl-5-nitroisatin - ≥98% , CAS No.70343-13-4

CAS: 70343-13-4 Cat. No.: M709284 Formula: C₉H₆N₂O₄ Peso molecolare: 206.16

GRADE & PURITY ≥98%

Synonyms

7-Methyl-5-nitroindoline-2,3-dione

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Sinonimi

7-Methyl-5-nitroindoline-2,3-dione

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Protected from light,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC1=CC(=CC2=C1NC(=O)C2=O)[N+](=O)[O-]

IUPAC Name

7-methyl-5-nitro-1H-indole-2,3-dione

InChIKey

VREHMPHOKRQMFE-UHFFFAOYSA-N

INCHI

1S/C9H6N2O4/c1-4-2-5(11(14)15)3-6-7(4)10-9(13)8(6)12/h2-3H,1H3,(H,10,12,13)

Isomeri SMILES

CC1=CC(=CC2=C1NC(=O)C2=O)[N+](=O)[O-]

Peso molecolare

206.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 206.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 206.033 Da
• Monoisotopic Mass: 206.033 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 335.000
• 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