methyl 2-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate , CAS No.155445-28-6

CAS: 155445-28-6 Cat. No.: M1058350 Molecular Weight: 179.170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(O1)C=C(N2)C(=O)OC
• IUPAC Name: methyl 2-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate
• InChIKey: NJMHLPYIHMAHRE-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c1-5-3-6-8(13-5)4-7(10-6)9(11)12-2/h3-4,10H,1-2H3
• Molecular Weight: 179.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrroles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Methyl esters Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furopyrrole - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Furan - Pyrrole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrroles. These are organic polycyclic compounds containing a furan ring fused to a pyrrole ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
• 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: 179.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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