N-(3-bromophenyl)-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide , CAS No.708279-22-5

CAS: 708279-22-5 Cat. No.: N956425 Molecular Weight: 360.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=CC=CC=C2C(=O)O1)C(=O)NC3=CC(=CC=C3)Br
• IUPAC Name: N-(3-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
• InChIKey: MDNKHFVWBALFED-UHFFFAOYSA-N
• INCHI: 1S/C17H14BrNO3/c1-17(16(21)19-13-7-4-6-12(18)9-13)10-11-5-2-3-8-14(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)
• Molecular Weight: 360.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Anilides N-arylamides Bromobenzenes Aryl bromides Secondary carboxylic acid amides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Anilide - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Lactone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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: 360.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 359.016 Da
• Monoisotopic Mass: 359.016 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 455.000
• 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