Nsc226270 , CAS No.56058-21-0

CAS: 56058-21-0 Cat. No.: N1297401 Formula: C₇H₁₁NO₃ Peso molecolare: 157.17 Numero EC: 843-684-3

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Nomi e identificatori

• Sorrisi canonici: C1CC(=O)N(C1=O)CCCO
• IUPAC Name: 1-(3-hydroxypropyl)pyrrolidine-2,5-dione
• InChIKey: KZMBWDGCFLVNTQ-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO3/c9-5-1-4-8-6(10)2-3-7(8)11/h9H,1-5H2
• Peso molecolare: 157.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid imides
          • Level6 N-substituted carboxylic acid imides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid imides
• Direct Parent: N-substituted carboxylic acid imides
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Dicarboximides Lactams Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Dicarboximide - Pyrrolidine - Lactam - Azacycle - Alkanolamine - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-substituted carboxylic acid imides. These are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H).
• 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: 157.170 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 157.074 Da
• Monoisotopic Mass: 157.074 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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

Domande frequenti

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What are the CAS number, molecular formula and molecular weight?

The CAS Number is 56058-21-0, the molecular formula is C7H11NO3, and the molecular weight is 157.17 g/mol. InChIKey KZMBWDGCFLVNTQ-UHFFFAOYSA-N.

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