3-(tert-butyl)-6-nitroindeno[1,2-c]pyrazol-4(2H)-one , CAS No.946386-52-3

CAS: 946386-52-3 Cat. No.: T1243571 PubChem CID: 3631124

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=C2C(=NN1)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 3-tert-butyl-6-nitro-2H-indeno[1,2-c]pyrazol-4-one
• InChIKey: UOSPNLXQBIJRTC-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O3/c1-14(2,3)13-10-11(15-16-13)8-5-4-7(17(19)20)6-9(8)12(10)18/h4-6H,1-3H3,(H,15,16)
• Isomeric SMILES: CC(C)(C)C1=C2C(=NN1)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
• Alternate CAS: 946386-52-3
• PubChem CID: 3631124

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Aryl ketones Benzenoids Vinylogous amides Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - Aryl ketone - Benzenoid - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: 271.270 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 271.096 Da
• Monoisotopic Mass: 271.096 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 440.000
• 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