1-(3-(4-Nitrophenyl)propanoyl)azetidin-2-one - ≥95% , CAS No.1024602-82-1

CAS: 1024602-82-1 Cat. No.: N963776 Peso molecular: 248.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one
• InChIKey: HPZJDYSWTVWPDA-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O4/c15-11(13-8-7-12(13)16)6-3-9-1-4-10(5-2-9)14(17)18/h1-2,4-5H,3,6-8H2
• Peso molecular: 248.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds N-substituted carboxylic acid imides Dicarboximides Tertiary amines Azetidines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Amino acid or derivatives - Azetidine - C-nitro compound - Organic nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Azacycle - Carboxylic acid derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 248.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.08 Da
• Monoisotopic Mass: 248.08 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 356.000
• 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