Tert-butyl 4-(2-formyl-4-nitrophenyl)piperazine-1-carboxylate , CAS No.1017782-93-2

CAS: 1017782-93-2 Cat. No.: T1024818 Peso molecular: 335.36 PubChem CID: 25918712

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C=O
• IUPAC Name: tert-butyl 4-(2-formyl-4-nitrophenyl)piperazine-1-carboxylate
• InChIKey: PYEZKRCRVDWREL-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O5/c1-16(2,3)24-15(21)18-8-6-17(7-9-18)14-5-4-13(19(22)23)10-12(14)11-20/h4-5,10-11H,6-9H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C=O
• PubChem CID: 25918712
• Peso molecular: 335.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzaldehydes Piperazine carboxylic acids Aniline and substituted anilines Benzaldehydes Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Vinylogous amides Carbamate esters Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzaldehyde - Nitrobenzene - Piperazine-1-carboxylic acid - Benzaldehyde - Benzoyl - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Vinylogous amide - Organic nitro compound - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aldehyde - Organic oxide - Amine - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 335.350 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 335.148 Da
• Monoisotopic Mass: 335.148 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 477.000
• 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