1,3-Diethyl 2-[2-(3-nitrophenyl)hydrazin-1-ylidene]propanedioate - ≥95% , CAS No.13631-94-2

CAS: 13631-94-2 Cat. No.: D1291032 Molecular Weight: 309.27 PubChem CID: 1711706

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=NNC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OCC
• IUPAC Name: diethyl 2-[(3-nitrophenyl)hydrazinylidene]propanedioate
• InChIKey: RVMQBEUTDYWOBS-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O6/c1-3-21-12(17)11(13(18)22-4-2)15-14-9-6-5-7-10(8-9)16(19)20/h5-8,14H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=NNC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OCC
• PubChem CID: 1711706
• Molecular Weight: 309.27

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: Phenylhydrazines Nitroaromatic compounds Dicarboxylic acids and derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrazones Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - Dicarboxylic acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrazone - Carboxylic acid derivative - Organic zwitterion - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 309.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 309.096 Da
• Monoisotopic Mass: 309.096 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 426.000
• 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