4-(1H-Benzimidazol-2-yl)-1-(1-naphthyl)pyrrolidin-2-one - ≥95% , CAS No.708284-62-2

CAS: 708284-62-2 Cat. No.: H1038108 PubChem CID: 2958984

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)C2=CC=CC3=CC=CC=C32)C4=NC5=CC=CC=C5N4
• IUPAC Name: 4-(1H-benzimidazol-2-yl)-1-naphthalen-1-ylpyrrolidin-2-one
• InChIKey: CEVLVWKLFYVNIV-UHFFFAOYSA-N
• INCHI: 1S/C21H17N3O/c25-20-12-15(21-22-17-9-3-4-10-18(17)23-21)13-24(20)19-11-5-7-14-6-1-2-8-16(14)19/h1-11,15H,12-13H2,(H,22,23)
• Isomeric SMILES: C1C(CN(C1=O)C2=CC=CC3=CC=CC=C32)C4=NC5=CC=CC=C5N4
• PubChem CID: 2958984

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzimidazoles Pyrrolidine-2-ones Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Benzimidazole - 2-pyrrolidone - Pyrrolidone - Azole - Imidazole - Heteroaromatic compound - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 327.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 327.137 Da
• Monoisotopic Mass: 327.137 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1