(2Z)-3-(Dimethylamino)-2-(2-nitrophenyl)prop-2-enal , CAS No.53868-36-3

CAS: 53868-36-3 Cat. No.: Z1283543 Peso molecular: 220.23 PubChem CID: 2777101

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=C(C=O)C1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: (Z)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-enal
• InChIKey: PSNHGTBTKGIRRS-VQHVLOKHSA-N
• INCHI: 1S/C11H12N2O3/c1-12(2)7-9(8-14)10-5-3-4-6-11(10)13(15)16/h3-8H,1-2H3/b9-7+
• Isómeros SMILES: CN(C)/C=C(\C=O)/C1=CC=CC=C1[N+](=O)[O-]
• PubChem CID: 2777101
• Peso molecular: 220.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylacetaldehydes Styrenes Nitroaromatic compounds Vinylogous amides Enals Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenylacetaldehyde - Nitroaromatic compound - Styrene - Alpha,beta-unsaturated aldehyde - Enal - Vinylogous amide - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Enamine - Organic oxoazanium - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aldehyde - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 220.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 220.085 Da
• Monoisotopic Mass: 220.085 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 294.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1