2-(2-Nitrobenzylidene)Malonic Acid , CAS No.103582-31-6

CAS: 103582-31-6 Cat. No.: N962176 Molecular Weight: 237.170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C=C(C(=O)O)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-[(2-nitrophenyl)methylidene]propanedioic acid
• InChIKey: PWOSYAXUKPDKHQ-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO6/c12-9(13)7(10(14)15)5-6-3-1-2-4-8(6)11(16)17/h1-5H,(H,12,13)(H,14,15)
• Molecular Weight: 237.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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: 237.170 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 237.027 Da
• Monoisotopic Mass: 237.027 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 353.000
• 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