2H-1-Benzopyran-4-acetic acid, 7-hydroxy-2-oxo-, hydrazide , CAS No.15991-14-7

CAS: 15991-14-7 Cat. No.: H966371 Molecular Weight: 234.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1O)OC(=O)C=C2CC(=O)NN
• IUPAC Name: 2-(7-hydroxy-2-oxochromen-4-yl)acetohydrazide
• InChIKey: KWLDTBYBGCSLDU-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O4/c12-13-10(15)3-6-4-11(16)17-9-5-7(14)1-2-8(6)9/h1-2,4-5,14H,3,12H2,(H,13,15)
• Molecular Weight: 234.210

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: 1-benzopyrans Pyranones and derivatives Phenoxides Heteroaromatic compounds Lactones Carboxylic acid hydrazides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Phenoxide - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Carboxylic acid hydrazide - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen 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: 234.210 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 234.064 Da
• Monoisotopic Mass: 234.064 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 366.000
• 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