1-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-ol - ≥97% , CAS No.2735-71-9

CAS: 2735-71-9 Cat. No.: M1338876 Molecular Weight: 221.22 PubChem CID: 2859065

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-])O
• IUPAC Name: 1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
• InChIKey: FEZKCWBNANSUJS-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O3/c1-6(14)10-11-8-5-7(13(15)16)3-4-9(8)12(10)2/h3-6,14H,1-2H3
• Isomeric SMILES: CC(C1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-])O
• PubChem CID: 2859065
• Molecular Weight: 221.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Nitroaromatic compounds N-substituted imidazoles Benzenoids Heteroaromatic compounds Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Nitroaromatic compound - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Secondary alcohol - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 221.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 221.08 Da
• Monoisotopic Mass: 221.08 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1