1-(5-Bromo-4-nitroindoline)ethanone , CAS No.1116339-78-6

CAS: 1116339-78-6 Cat. No.: B1243472 Formula: C₁₀H₉BrN₂O₃ Peso molecolare: 285.09

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC(=O)N1CCC2=C1C=CC(=C2[N+](=O)[O-])Br

IUPAC Name

1-(5-bromo-4-nitro-2,3-dihydroindol-1-yl)ethanone

InChIKey

SFJNUMBLZKWIHK-UHFFFAOYSA-N

INCHI

1S/C10H9BrN2O3/c1-6(14)12-5-4-7-9(12)3-2-8(11)10(7)13(15)16/h2-3H,4-5H2,1H3

Peso molecolare

285.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Nitroaromatic compounds Aryl bromides Benzenoids Tertiary carboxylic acid amides Acetamides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organobromides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Nitroaromatic compound - Aryl bromide - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 285.090 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 283.98 Da
• Monoisotopic Mass: 283.98 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 318.000
• 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