(2-Bromo-2-nitrovinyl)benzene , CAS No.7166-19-0

CAS: 7166-19-0 Cat. No.: B668973 Molecular Weight: 228.04

Synonyms

Bromonitrostyrene, (Z)- | (2-Bromo-2-nitrovinyl)benzene | UNII-S9XA2L7QIA | S9XA2L7QIA | Benzene, ((1Z)-2-bromo-2-nitroethenyl)- | Benzene, (2-bromo-2-nitroethenyl)-, (Z)- | [(Z)-2-bromo-2-nitroethenyl]benzene | 18315-81-6 | (Z)-bromonitrostyrene | 1-brom

Storage

Room temperature

Specifications

Synonyms

Bromonitrostyrene, (Z)- | (2-Bromo-2-nitrovinyl)benzene | UNII-S9XA2L7QIA | S9XA2L7QIA | Benzene, ((1Z)-2-bromo-2-nitroethenyl)- | Benzene, (2-bromo-2-nitroethenyl)-, (Z)- | [(Z)-2-bromo-2-nitroethenyl]benzene | 18315-81-6 | (Z)-bromonitrostyrene | 1-brom

Storage

Room temperature

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C=C([N+](=O)[O-])Br
• IUPAC Name: [(Z)-2-bromo-2-nitroethenyl]benzene
• InChIKey: SKDNDVDHYMEGNJ-SOFGYWHQSA-N
• INCHI: 1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6+
• Isomeric SMILES: C1=CC=C(C=C1)/C=C(/[N+](=O)[O-])\Br
• Molecular Weight: 228.04
• Reaxy-Rn: 2045551
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045551&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Ketene acetals C-nitro compounds Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Bromoalkenes Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Ketene acetal or derivatives - C-nitro compound - Organic nitro compound - Organic oxoazanium - Vinyl bromide - Vinyl halide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Haloalkene - Bromoalkene - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Associated Targets(Human)

FBP1 Tchem Fructose-1,6-bisphosphatase 1 (1 Activities)

Discover Target: FBP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 228.040 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 226.958 Da
• Monoisotopic Mass: 226.958 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 192.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1