5-[(4-Bromo-2,5-dimethoxyanilino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.133400-93-8

CAS: 133400-93-8 Cat. No.: B1263871 Molecular Weight: 386.2 PubChem CID: 4658636

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=CNC2=CC(=C(C=C2OC)Br)OC)C(=O)O1)C
• IUPAC Name: 5-[(4-bromo-2,5-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: SUMYAJWDTXCIMN-UHFFFAOYSA-N
• INCHI: 1S/C15H16BrNO6/c1-15(2)22-13(18)8(14(19)23-15)7-17-10-6-11(20-3)9(16)5-12(10)21-4/h5-7,17H,1-4H3
• Isomeric SMILES: CC1(OC(=O)C(=CNC2=CC(=C(C=C2OC)Br)OC)C(=O)O1)C
• PubChem CID: 4658636
• Molecular Weight: 386.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Alkyl aryl ethers Bromobenzenes Ketals 1,3-dioxanes Aryl bromides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Lactones Amino acids and derivatives Enamines Oxacyclic compounds Allylamines Secondary amines Carbonyl compounds Organic oxides Organobromides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - P-dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Anisole - Bromobenzene - Alkyl aryl ether - Ketal - Halobenzene - Aryl bromide - Meta-dioxane - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Ether - Enamine - Allylamine - Acetal - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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: 386.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 385.016 Da
• Monoisotopic Mass: 385.016 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 484.000
• 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