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

CAS: 53868-36-3 Cat. No.: Z1283543 Molecular Weight: 220.23 PubChem CID: 2777101

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: CN(C)/C=C(\C=O)/C1=CC=CC=C1[N+](=O)[O-]
• PubChem CID: 2777101
• Molecular Weight: 220.23

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: 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
• 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: 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