2-[1-(3-chloro-2-cyanophenyl)-1H-pyrrol-2-yl]-N-isopropyl-N-methyl-2-oxoacetamide , CAS No.866010-46-0

CAS: 866010-46-0 Cat. No.: C1242163 Molecular Weight: 329.79 PubChem CID: 4416194

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)N(C)C(=O)C(=O)C1=CC=CN1C2=C(C(=CC=C2)Cl)C#N
• IUPAC Name: 2-[1-(3-chloro-2-cyanophenyl)pyrrol-2-yl]-N-methyl-2-oxo-N-propan-2-ylacetamide
• InChIKey: BHGFGSXNBMAVTI-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClN3O2/c1-11(2)20(3)17(23)16(22)15-8-5-9-21(15)14-7-4-6-13(18)12(14)10-19/h4-9,11H,1-3H3
• Isomeric SMILES: CC(C)N(C)C(=O)C(=O)C1=CC=CN1C2=C(C(=CC=C2)Cl)C#N
• PubChem CID: 4416194
• Molecular Weight: 329.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Benzonitriles Aryl ketones Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzonitrile - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Cyanide - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 329.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 329.093 Da
• Monoisotopic Mass: 329.093 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 513.000
• 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