Brallobarbital , CAS No.561-86-4

CAS: 561-86-4 Cat. No.: B1341291 분자식: C₁₀H₁₁BrN₂O₃ 분자량: 287.11 EC 번호: 209-225-0

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이름과 식별자

• 정식 스마일: C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br
• IUPAC Name: 5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
• InChIKey: DYODAJAEQDVYFX-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)
• 분자량: 287.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: N-acyl ureas Diazinanes Dicarboximides Vinyl bromides Bromoalkenes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - N-acyl urea - Ureide - 1,3-diazinane - Dicarboximide - Carbonic acid derivative - Urea - Haloalkene - Vinyl halide - Vinyl bromide - Azacycle - Bromoalkene - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• 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

화학 및 물리적 특성

• 분자량: 287.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 285.995 Da
• Monoisotopic Mass: 285.995 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 370.000
• 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