2-{[4-(Morpholin-4-yl)-3-nitrophenyl]carbonyl}benzoic acid , CAS No.403668-52-0

CAS: 403668-52-0 Cat. No.: M1011815 Molecular Weight: 356.34 PubChem CID: 2892324

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-(4-morpholin-4-yl-3-nitrobenzoyl)benzoic acid
• InChIKey: KLRJSIVPZCZZFV-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O6/c21-17(13-3-1-2-4-14(13)18(22)23)12-5-6-15(16(11-12)20(24)25)19-7-9-26-10-8-19/h1-6,11H,7-10H2,(H,22,23)
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]
• PubChem CID: 2892324
• Molecular Weight: 356.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Phenylmorpholines Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Dialkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenylmorpholine - Nitrobenzene - Benzoic acid or derivatives - Benzoic acid - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Aniline or substituted anilines - Nitroaromatic compound - Benzoyl - Oxazinane - Morpholine - Ketone - Tertiary amine - Amino acid or derivatives - Organic nitro compound - C-nitro compound - Amino acid - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 356.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 356.101 Da
• Monoisotopic Mass: 356.101 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 542.000
• 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