2-[1-(2-cyano-3-methoxyphenyl)-1H-pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide , CAS No.866042-98-0

CAS: 866042-98-0 Cat. No.: C1230862 Molecular Weight: 325.37 PubChem CID: 4550780

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C(=O)C1=CC=CN1C2=C(C(=CC=C2)OC)C#N
• IUPAC Name: 2-[1-(2-cyano-3-methoxyphenyl)pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide
• InChIKey: OTJAOXBBXBDMEK-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O3/c1-4-20(5-2)18(23)17(22)15-9-7-11-21(15)14-8-6-10-16(24-3)13(14)12-19/h6-11H,4-5H2,1-3H3
• Isomeric SMILES: CCN(CC)C(=O)C(=O)C1=CC=CN1C2=C(C(=CC=C2)OC)C#N
• PubChem CID: 4550780
• Molecular Weight: 325.37

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: Methoxyanilines Phenoxy compounds Methoxybenzenes Benzonitriles Aryl ketones Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Methoxyaniline - Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Aryl ketone - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Ether - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - 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: 325.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 325.143 Da
• Monoisotopic Mass: 325.143 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 509.000
• 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