2-amino-7-methyl-4-(3-nitrophenyl)-5-oxo-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile , CAS No.265315-70-6

CAS: 265315-70-6 Cat. No.: A1295287 Molecular Weight: 325.28 PubChem CID: 2754032

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O1
• IUPAC Name: 2-amino-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
• InChIKey: WOGDDRTXCMEMRD-UHFFFAOYSA-N
• INCHI: 1S/C16H11N3O5/c1-8-5-12-14(16(20)23-8)13(11(7-17)15(18)24-12)9-3-2-4-10(6-9)19(21)22/h2-6,13H,18H2,1H3
• Isomeric SMILES: CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O1
• PubChem CID: 2754032
• Molecular Weight: 325.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Pyranones and derivatives Vinylogous esters Heteroaromatic compounds Lactones 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 - Pyranone - Pyran - Vinylogous ester - Heteroaromatic compound - Ketene acetal or derivatives - Lactone - Organic nitro compound - C-nitro compound - Oxacycle - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 325.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 325.07 Da
• Monoisotopic Mass: 325.07 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 749.000
• 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