3-[4-(4-Methylpiperazin-1-yl)phenyl]-3-oxopropanenitrile , CAS No.1135282-83-5

CAS: 1135282-83-5 Cat. No.: M1008792 Molecular Weight: 243.31 PubChem CID: 40148001

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)CC#N
• IUPAC Name: 3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanenitrile
• InChIKey: RQLABLZEBKNFTK-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O/c1-16-8-10-17(11-9-16)13-4-2-12(3-5-13)14(18)6-7-15/h2-5H,6,8-11H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)CC#N
• PubChem CID: 40148001
• Molecular Weight: 243.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpiperazines N-arylpiperazines Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines N-methylpiperazines Trialkylamines Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperazine - N-arylpiperazine - Benzoyl - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - N-methylpiperazine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Hydrocarbon derivative - Organonitrogen compound - Cyanide - Amine - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 243.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.137 Da
• Monoisotopic Mass: 243.137 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 330.000
• 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