Sepin-1 , CAS No.163126-81-6

CAS: 163126-81-6 Cat. No.: S1354149 PubChem CID: 2736269

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

カノニカル・スマイル

CC1(N(C2=C([N+]1=O)C=CC(=C2)[N+](=O)[O-])[O-])C

IUPAC Name

2,2-dimethyl-5-nitro-3-oxidobenzimidazol-1-ium 1-oxide

InChIKey

YLVSVJDCTDBERH-UHFFFAOYSA-N

INCHI

1S/C9H9N3O4/c1-9(2)10(13)7-4-3-6(12(15)16)5-8(7)11(9)14/h3-5H,1-2H3

異性体SMILES

CC1(N(C2=C([N+]1=O)C=CC(=C2)[N+](=O)[O-])[O-])C

PubChem CID

2736269

MeSH用語

2,2-dimethyl-5-nitro-2H-benzimidazole-1,3-dioxide;sepin-1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Aminoxides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Nitroaromatic compound - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Azacycle - Aminoxide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

化学的性質と物理的性質

• 分子量: 223.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 223.059 Da
• Monoisotopic Mass: 223.059 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 338.000
• 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