ethyl 2-amino-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate , CAS No.302590-17-6

CAS: 302590-17-6 Cat. No.: E974621 Peso molecular: 358.35 PubChem CID: 2767702

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)[N+](=O)[O-])C(=O)CCC2)N
• IUPAC Name: ethyl 2-amino-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• InChIKey: ZTWHJCZGQWRPMB-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O6/c1-2-25-18(22)16-14(10-6-8-11(9-7-10)20(23)24)15-12(21)4-3-5-13(15)26-17(16)19/h6-9,14H,2-5,19H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)[N+](=O)[O-])C(=O)CCC2)N
• PubChem CID: 2767702
• Peso molecular: 358.35

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 Vinylogous amides Enoate esters Ketene acetals Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Cyclohexenone - Pyran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Vinylogous ester - Carboxylic acid ester - Ketene acetal or derivatives - Ketone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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: 358.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 358.116 Da
• Monoisotopic Mass: 358.116 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 682.000
• 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