5-Nitrobarbituric Acid Trihydrate , CAS No.6209-44-5

CAS: 6209-44-5 Cat. No.: N1250017 Numero EC: 676-624-8 PubChem CID: 60145881

Storage

Room temperature

Shipped In

Normal

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-].O.O.O

IUPAC Name

5-nitro-1,3-diazinane-2,4,6-trione;trihydrate

InChIKey

MXFRQEURRMBYRS-UHFFFAOYSA-N

INCHI

1S/C4H3N3O5.3H2O/c8-2-1(7(11)12)3(9)6-4(10)5-2;;;/h1H,(H2,5,6,8,9,10);3*1H2

Isomeri SMILES

C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-].O.O.O

PubChem CID

60145881

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Nitropyrimidines Barbituric acid derivatives Diazinanes 1,3-dicarbonyl compounds Dicarboximides Organic carbonic acids and derivatives C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Nitropyrimidine - Barbiturate - Pyrimidone - 1,3-dicarbonyl compound - Pyrimidine - 1,3-diazinane - Dicarboximide - Organic nitro compound - Carbonic acid derivative - C-nitro compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic hyponitrite - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 227.130 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 227.039 Da
• Monoisotopic Mass: 227.039 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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: 4

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