2-[1-Amino-2-(4-nitrophenoxy)ethylidene]propanedinitrile , CAS No.343375-41-7

CAS: 343375-41-7 Cat. No.: A1333587 Molecular Weight: 244.21 PubChem CID: 2764215

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OCC(=C(C#N)C#N)N
• IUPAC Name: 2-[1-amino-2-(4-nitrophenoxy)ethylidene]propanedinitrile
• InChIKey: VGLUZPSJOBDISY-UHFFFAOYSA-N
• INCHI: 1S/C11H8N4O3/c12-5-8(6-13)11(14)7-18-10-3-1-9(2-4-10)15(16)17/h1-4H,7,14H2
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OCC(=C(C#N)C#N)N
• PubChem CID: 2764215
• Molecular Weight: 244.21

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: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Enamines Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Enamine - Ether - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 244.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 244.06 Da
• Monoisotopic Mass: 244.06 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 422.000
• 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