2,5-Bis(4-nitrophenyl)-1,3,4-oxadiazole - ≥97% , CAS No.1044-49-1

CAS: 1044-49-1 Cat. No.: B665153 Molecular Weight: 312.24 EC Number: 678-069-7 PubChem CID: 13971

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
• InChIKey: NXVIYWNQRSLRGX-UHFFFAOYSA-N
• INCHI: 1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• Alternate CAS: 1044-49-1
• PubChem CID: 13971
• Molecular Weight: 312.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Heteroaromatic compounds 1,3,4-oxadiazoles Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - 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 - Organoheterocyclic compound - Oxacycle - Azacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 312.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 312.049 Da
• Monoisotopic Mass: 312.049 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 395.000
• 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