2-amino-4-(3-nitrophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile , CAS No.256378-50-4

CAS: 256378-50-4 Cat. No.: A1270366 Molecular Weight: 361.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(C(C(=C(O3)N)C#N)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)O2
• IUPAC Name: 2-amino-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• InChIKey: PFJWXYIOHIWMLK-UHFFFAOYSA-N
• INCHI: 1S/C19H11N3O5/c20-9-13-15(10-4-3-5-11(8-10)22(24)25)16-17(27-18(13)21)12-6-1-2-7-14(12)26-19(16)23/h1-8,15H,21H2
• Molecular Weight: 361.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: 1-benzopyrans Nitrobenzenes Nitroaromatic compounds Pyranones and derivatives Vinylogous esters Heteroaromatic compounds Ketene acetals Lactones Nitriles Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Benzopyran - 1-benzopyran - Nitrobenzene - Nitroaromatic compound - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous ester - Ketene acetal or derivatives - Lactone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carbonitrile - Organic oxoazanium - Nitrile - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 361.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 361.07 Da
• Monoisotopic Mass: 361.07 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 787.000
• 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