2-amino-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile , CAS No.156176-90-8

CAS: 156176-90-8 Cat. No.: A1319293 Peso molecular: 311.3 PubChem CID: 2831055

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C1
• IUPAC Name: 2-amino-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• InChIKey: JSFCGTGJSDAJNB-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O4/c17-8-11-14(9-4-6-10(7-5-9)19(21)22)15-12(20)2-1-3-13(15)23-16(11)18/h4-7,14H,1-3,18H2
• Isómeros SMILES: C1CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C1
• PubChem CID: 2831055
• Peso molecular: 311.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Cyclohexenones Pyrans Vinylogous esters Ketene acetals Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Cyclohexenone - Pyran - Vinylogous ester - Ketene acetal or derivatives - Ketone - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Primary aliphatic amine - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 311.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 311.091 Da
• Monoisotopic Mass: 311.091 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 657.000
• 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