6-bromo-N'-(2,4-dihydroxybenzoyl)-2-oxo-2H-chromene-3-carbohydrazide , CAS No.325805-23-0

CAS: 325805-23-0 Cat. No.: B1230088 Molecular Weight: 419.2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1O)O)C(=O)NNC(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O
• IUPAC Name: 6-bromo-N'-(2,4-dihydroxybenzoyl)-2-oxochromene-3-carbohydrazide
• InChIKey: BYSNNXXAZZRVMN-UHFFFAOYSA-N
• INCHI: 1S/C17H11BrN2O6/c18-9-1-4-14-8(5-9)6-12(17(25)26-14)16(24)20-19-15(23)11-3-2-10(21)7-13(11)22/h1-7,21-22H,(H,19,23)(H,20,24)
• Molecular Weight: 419.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Salicylamides 1-benzopyrans Resorcinols Benzoyl derivatives Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Vinylogous acids Heteroaromatic compounds Lactones Carboxylic acid hydrazides Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Salicylamide - Salicylic acid or derivatives - 1-benzopyran - Benzopyran - Benzoic acid or derivatives - Resorcinol - Benzoyl - Pyranone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Aryl bromide - Benzenoid - Pyran - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Vinylogous acid - Carboxylic acid hydrazide - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 419.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 417.98 Da
• Monoisotopic Mass: 417.98 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1