5-((6-nitrobenzo[d][1,3]dioxol-5-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione , CAS No.332054-11-2

CAS: 332054-11-2 Cat. No.: N1252055 Molecular Weight: 305.2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C(=C2)C=C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]
• IUPAC Name: 5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: FURBPYAQTGCYBD-UHFFFAOYSA-N
• INCHI: 1S/C12H7N3O7/c16-10-6(11(17)14-12(18)13-10)1-5-2-8-9(22-4-21-8)3-7(5)15(19)20/h1-3H,4H2,(H2,13,14,16,17,18)
• Molecular Weight: 305.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Barbituric acid derivatives Nitroaromatic compounds N-acyl ureas Benzenoids Diazinanes Dicarboximides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Barbiturate - Benzodioxole - Nitroaromatic compound - N-acyl urea - Pyrimidone - Ureide - 1,3-diazinane - Pyrimidine - Benzenoid - Dicarboximide - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Urea - Organic 1,3-dipolar compound - Carboxylic acid derivative - Acetal - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three 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: 305.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 305.028 Da
• Monoisotopic Mass: 305.028 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 560.000
• 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