2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}benzenecarboxylic acid , CAS No.866144-71-0

CAS: 866144-71-0 Cat. No.: O965796 Peso molecular: 312.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(=O)NC2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]benzoic acid
• InChIKey: LUDTZVVHMSGXIC-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O5/c19-14-8-23-13-6-5-9(7-12(13)18-14)17-15(20)10-3-1-2-4-11(10)16(21)22/h1-7H,8H2,(H,17,20)(H,18,19)(H,21,22)
• Peso molecular: 312.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Benzamides Benzoic acids Benzoyl derivatives Alkyl aryl ethers Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxazinane - Secondary carboxylic acid amide - Carboxamide group - Lactam - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

Propiedades químicas y físicas

• Peso molecular: 312.280 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 312.075 Da
• Monoisotopic Mass: 312.075 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 495.000
• 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