N-Carbamoylmaleimide - tech. 90% , CAS No.3345-50-4

CAS: 3345-50-4 Cat. No.: N694562 Molecular Weight: 140.1 EC Number: 222-097-0 PubChem CID: 76868

GRADE & PURITY tech. 90%

Storage

Room temperature

Specifications

Specifications & Purity

tech. 90%

Storage

Room temperature

Product Properties

• ALogP: -0.8

Names and Identifiers

• Canonical Smiles: C1=CC(=O)N(C1=O)C(=O)N
• IUPAC Name: 2,5-dioxopyrrole-1-carboxamide
• InChIKey: BNPFHEFZJPVCCE-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10)
• Isomeric SMILES: C1=CC(=O)N(C1=O)C(=O)N
• PubChem CID: 76868
• Molecular Weight: 140.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Pyrroline carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Pyrroline carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroline carboxylic acids and derivatives
• Alternative Parents: N-acyl ureas Maleimides N-substituted carboxylic acid imides Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrroline carboxylic acid or derivatives - N-acyl urea - Ureide - Maleimide - Carboxylic acid imide, n-substituted - Dicarboximide - Carboxylic acid imide - Urea - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroline carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 140.100 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 140.022 Da
• Monoisotopic Mass: 140.022 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 225.000
• 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