Benzil, 3,5'-dinitro- , CAS No.5913-06-4

CAS: 5913-06-4 Cat. No.: B668010 Fórmula: C₁₄H₈N₂O₆ Peso molecular: 300.22 PubChem CID: 101375

Synonyms

1,2-bis(3-nitrophenyl)ethane-1,2-dione|3,3'-Dinitrobenzil|3,5'-Dinitrobenzil|Benzil, 3,5'-dinitro-|Ethanedione, bis(3-nitrophenyl)-|3,5//'-Dinitrobenzil|Bis(m-nitrophenyl)ethanedione|Benzil,5'-dinitro-|1,2-bis{3-nitrophenyl}-1,2-ethanedione|Bis-(m,m'-nitrobenzil)|Benzil-based compound, 29

Storage

Room temperature

Especificaciones

Sinónimos

1,2-bis(3-nitrophenyl)ethane-1,2-dione | 3,3'-Dinitrobenzil | 3,5'-Dinitrobenzil | Benzil, 3,5'-dinitro- | Ethanedione, bis(3-nitrophenyl)- | 3,5//'-Dinitrobenzil | Bis(m-nitrophenyl)ethanedione | Benzil,5'-dinitro- | 1,2-bis{3-nitrophenyl}-1,2-ethanedione | Bis-(m,m'-nitrobenzil) | Benzil-based compound, 29

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

3

Nombres e identificadores

Sonrisas canónicas

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

IUPAC Name

1,2-bis(3-nitrophenyl)ethane-1,2-dione

InChIKey

SGKVXDKTNJHBCA-UHFFFAOYSA-N

INCHI

1S/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H

Isómeros SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

PubChem CID

101375

Peso molecular

300.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl ketones Alpha-diketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Alpha-diketone - Monocyclic benzene moiety - Benzenoid - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Objetivos asociados (humanos)

CES2 Tchem Cocaine esterase (1 Activities)

Discover Target: CES2

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 300.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 300.038 Da
• Monoisotopic Mass: 300.038 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 437.000
• 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