(6-Nitro-1,3-benzodioxol-5-yl)methyl 4-nitrobenzenecarboxylate , CAS No.331460-10-7

CAS: 331460-10-7 Cat. No.: N948079 Molecular Weight: 346.250 EC Number: 150-347-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C(=C2)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (6-nitro-1,3-benzodioxol-5-yl)methyl 4-nitrobenzoate
• InChIKey: AXEOPFBUTAPVPS-UHFFFAOYSA-N
• INCHI: 1S/C15H10N2O8/c18-15(9-1-3-11(4-2-9)16(19)20)23-7-10-5-13-14(25-8-24-13)6-12(10)17(21)22/h1-6H,7-8H2
• Molecular Weight: 346.250

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 Benzodioxoles Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Acetals Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Benzodioxole - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic heteropolycyclic 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: 346.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 346.044 Da
• Monoisotopic Mass: 346.044 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 523.000
• 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