[(E)-3-methoxy-3-oxoprop-1-enyl] 4-nitrobenzoate , CAS No.1104461-74-6

CAS: 1104461-74-6 Cat. No.: E985119 Molecular Weight: 251.2 PubChem CID: 5706833

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C=COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: [(E)-3-methoxy-3-oxoprop-1-enyl] 4-nitrobenzoate
• InChIKey: LQMGFOZCJPSYBM-VOTSOKGWSA-N
• INCHI: 1S/C11H9NO6/c1-17-10(13)6-7-18-11(14)8-2-4-9(5-3-8)12(15)16/h2-7H,1H3/b7-6+
• Isomeric SMILES: COC(=O)/C=C/OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• PubChem CID: 5706833
• Molecular Weight: 251.2

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: Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Acrylic acids and derivatives Enoate esters Enol esters Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Acrylic acid or derivatives - Enol ester - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - 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 oxygen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - 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: 251.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 251.043 Da
• Monoisotopic Mass: 251.043 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1