2-[4-(3,3-Dimethyl-2-oxo-1-azetanyl)phenyl]acetonitrile , CAS No.478262-00-9

CAS: 478262-00-9 Cat. No.: D1347062 Peso molecular: 214.26 PubChem CID: 1488677

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(CN(C1=O)C2=CC=C(C=C2)CC#N)C
• IUPAC Name: 2-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)phenyl]acetonitrile
• InChIKey: NVFVZZNHSHUZLC-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O/c1-13(2)9-15(12(13)16)11-5-3-10(4-6-11)7-8-14/h3-6H,7,9H2,1-2H3
• Isómeros SMILES: CC1(CN(C1=O)C2=CC=C(C=C2)CC#N)C
• PubChem CID: 1488677
• Peso molecular: 214.26

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: Phenylazetidines Benzyl cyanides Tertiary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - 1-phenylazetidine - Benzyl-cyanide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - 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: 214.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 214.111 Da
• Monoisotopic Mass: 214.111 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 331.000
• 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