2-(4,5-Dimethoxy-2-nitrophenyl)succinic acid , CAS No.100193-44-0

CAS: 100193-44-0 Cat. No.: D1022596 PubChem CID: 222967

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C(CC(=O)O)C(=O)O)[N+](=O)[O-])OC
• IUPAC Name: 2-(4,5-dimethoxy-2-nitrophenyl)butanedioic acid
• InChIKey: HFPBTJCGXNRHNB-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO8/c1-20-9-3-6(7(12(16)17)4-11(14)15)8(13(18)19)5-10(9)21-2/h3,5,7H,4H2,1-2H3,(H,14,15)(H,16,17)
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(CC(=O)O)C(=O)O)[N+](=O)[O-])OC
• PubChem CID: 222967
• NSC Number: 10081

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: Phenylpropanoic acids Dimethoxybenzenes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - 3-phenylpropanoic-acid - O-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Dicarboxylic acid or derivatives - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 299.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 299.064 Da
• Monoisotopic Mass: 299.064 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1