(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanone , CAS No.255896-36-7

CAS: 255896-36-7 Cat. No.: D1001942 Molecular Weight: 287.271 PubChem CID: 745169

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)[N+](=O)[O-])OC
• IUPAC Name: (4,5-dimethoxy-2-nitrophenyl)-phenylmethanone
• InChIKey: ARJGOBXJJWDHFB-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO5/c1-20-13-8-11(12(16(18)19)9-14(13)21-2)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)[N+](=O)[O-])OC
• PubChem CID: 745169
• Molecular Weight: 287.271

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 Nitrophenyl ethers Dimethoxybenzenes Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Nitrophenyl ether - O-dimethoxybenzene - Dimethoxybenzene - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Aryl ketone - Phenol ether - Alkyl aryl ether - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic 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: 287.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 287.079 Da
• Monoisotopic Mass: 287.079 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 375.000
• 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