3-(1H-pyrrol-1-yl)-1-benzofuran-2-carbohydrazide , CAS No.866040-16-6

CAS: 866040-16-6 Cat. No.: H1230008 Molecular Weight: 241.25 PubChem CID: 1480739

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(O2)C(=O)NN)N3C=CC=C3
• IUPAC Name: 3-pyrrol-1-yl-1-benzofuran-2-carbohydrazide
• InChIKey: NRVZIYDVWFQSJB-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O2/c14-15-13(17)12-11(16-7-3-4-8-16)9-5-1-2-6-10(9)18-12/h1-8H,14H2,(H,15,17)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(O2)C(=O)NN)N3C=CC=C3
• PubChem CID: 1480739
• Molecular Weight: 241.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid and derivatives Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Furoic acid or derivatives - Benzenoid - Substituted pyrrole - Furan - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid hydrazide - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen 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: 241.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.085 Da
• Monoisotopic Mass: 241.085 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• 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