Methyl 4-(2-methoxy-2-oxoethoxy)-3-nitrobenzoate , CAS No.83785-14-2

CAS: 83785-14-2 Cat. No.: M1323588 PubChem CID: 17368159

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)COC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: methyl 4-(2-methoxy-2-oxoethoxy)-3-nitrobenzoate
• InChIKey: OBBJTLAPMLAEFS-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO7/c1-17-10(13)6-19-9-4-3-7(11(14)18-2)5-8(9)12(15)16/h3-5H,6H2,1-2H3
• Isomeric SMILES: COC(=O)COC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
• Alternate CAS: 83785-14-2
• PubChem CID: 17368159

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Phenoxyacetic acid derivatives Nitrophenyl ethers Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - Phenoxyacetate - Benzoate ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 269.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 269.054 Da
• Monoisotopic Mass: 269.054 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 351.000
• 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