2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile , CAS No.220986-36-7

CAS: 220986-36-7 Cat. No.: A1295725 Molecular Weight: 359.18 PubChem CID: 2838890

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=C(C=C3)Br)C(=O)O1
• IUPAC Name: 2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
• InChIKey: UJUKDTPFNKNATE-UHFFFAOYSA-N
• INCHI: 1S/C16H11BrN2O3/c1-8-6-12-14(16(20)21-8)13(11(7-18)15(19)22-12)9-2-4-10(17)5-3-9/h2-6,13H,19H2,1H3
• Isomeric SMILES: CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)Br)C(=O)O1
• PubChem CID: 2838890
• Molecular Weight: 359.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Bromobenzenes Aryl bromides Vinylogous esters Heteroaromatic compounds Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bromobenzene - Halobenzene - Pyranone - Aryl bromide - 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 - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 359.170 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 357.995 Da
• Monoisotopic Mass: 357.995 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 660.000
• 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