methyl 5-bromo-2-methoxy-4-(1H-pyrrol-1-yl)benzenecarboxylate , CAS No.861206-27-1

CAS: 861206-27-1 Cat. No.: M936678 Peso molecular: 310.15 PubChem CID: 3708432

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1C(=O)OC)Br)N2C=CC=C2
• IUPAC Name: methyl 5-bromo-2-methoxy-4-pyrrol-1-ylbenzoate
• InChIKey: QIPADBHCCFKQEQ-UHFFFAOYSA-N
• INCHI: 1S/C13H12BrNO3/c1-17-12-8-11(15-5-3-4-6-15)10(14)7-9(12)13(16)18-2/h3-8H,1-2H3
• Isómeros SMILES: COC1=CC(=C(C=C1C(=O)OC)Br)N2C=CC=C2
• PubChem CID: 3708432
• Peso molecular: 310.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: O-methoxybenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Methyl esters Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - 1-phenylpyrrole - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Benzenoid - Aryl bromide - Monocyclic benzene moiety - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Ether - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 310.140 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 309 Da
• Monoisotopic Mass: 309 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 294.000
• 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