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

CAS: 5913-06-4 Cat. No.: B668010 分子式: C₁₄H₈N₂O₆ 分子量: 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 | NSC408976 | Benzil,5'-dinitro- | NSC 408976 | BRN 2003620

Storage

Room temperature

Specifications

同義語

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 | NSC408976 | Benzil,5'-dinitro- | NSC 408976 | BRN 2003620

保管条件

Room temperature

製品の性質

• ALogP: 3

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 101375
• 分子量: 300.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 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