m-Nitrobenzylidene-p-chlorophenylacetonitrile , CAS No.104089-72-7

CAS: 104089-72-7 Cat. No.: M967254 PubChem CID: 698322

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C=C(C#N)C2=CC=C(C=C2)Cl
• IUPAC Name: (Z)-2-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
• InChIKey: RTDWPLYDMXBIEL-MDWZMJQESA-N
• INCHI: 1S/C15H9ClN2O2/c16-14-6-4-12(5-7-14)13(10-17)8-11-2-1-3-15(9-11)18(19)20/h1-9H/b13-8+
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C=C(\C#N)/C2=CC=C(C=C2)Cl
• Alternate CAS: 104089-72-7
• PubChem CID: 698322

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Nitrobenzene - Nitroaromatic compound - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 284.690 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 284.035 Da
• Monoisotopic Mass: 284.035 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 427.000
• 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