2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile , CAS No.315246-00-5

CAS: 315246-00-5 Cat. No.: A1271830 Peso molecular: 314.73 PubChem CID: 2828679

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)C(=O)O1
• IUPAC Name: 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
• InChIKey: LAGKVMPFAHFVAM-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClN2O3/c1-8-5-12-14(16(20)21-8)13(11(7-18)15(19)22-12)9-3-2-4-10(17)6-9/h2-6,13H,19H2,1H3
• Isómeros SMILES: CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)C(=O)O1
• PubChem CID: 2828679
• Peso molecular: 314.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Chlorobenzenes Aryl chlorides Vinylogous esters Heteroaromatic compounds Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorobenzene - Halobenzene - Pyranone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous ester - Ketene acetal or derivatives - Lactone - Oxacycle - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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: 314.720 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 314.046 Da
• Monoisotopic Mass: 314.046 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1