3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropanenitrile , CAS No.546116-57-8

CAS: 546116-57-8 Cat. No.: B1042794 PubChem CID: 841695

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CC#N
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropanenitrile
• InChIKey: CTCNRXBJGNMEIQ-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O3/c16-4-3-15(19)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)21-11-20-13/h1-2,9H,3,5-8,10-11H2
• Isomeric SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CC#N
• Alternate CAS: 546116-57-8
• PubChem CID: 841695

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: N-alkylpiperazines Aralkylamines Benzenoids Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Nitriles Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Oxacycle - Azacycle - Carboxylic acid derivative - Acetal - Carbonitrile - Nitrile - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 287.310 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 287.127 Da
• Monoisotopic Mass: 287.127 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 425.000
• 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