3-(2-Oxo-1,2-dihydroquinoline-4-amido)benzoic acid , CAS No.356081-52-2

CAS: 356081-52-2 Cat. No.: O999853 Peso molecular: 308.290 Número EC: 974-660-1

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoic acid
• InChIKey: KNOMAJGTMGMTLM-UHFFFAOYSA-N
• INCHI: 1S/C17H12N2O4/c20-15-9-13(12-6-1-2-7-14(12)19-15)16(21)18-11-5-3-4-10(8-11)17(22)23/h1-9H,(H,18,21)(H,19,20)(H,22,23)
• Peso molecular: 308.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoline carboxamides Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Benzoic acids Benzoyl derivatives Pyridinones Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoline-4-carboxamide - Dihydroquinolone - Dihydroquinoline - Quinoline - Benzoic acid or derivatives - Benzoic acid - Pyridine carboxylic acid or derivatives - Benzoyl - Pyridinone - Pyridine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 308.290 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 308.08 Da
• Monoisotopic Mass: 308.08 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 543.000
• 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