1-(1,3-Benzodioxol-5-ylmethyl)-4-(3-nitrobenzoyl)piperazine , CAS No.346726-88-3

CAS: 346726-88-3 Cat. No.: B973744 Molecular Weight: 369.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
• InChIKey: HDQCGPDWVNKRKN-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O5/c23-19(15-2-1-3-16(11-15)22(24)25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2
• Molecular Weight: 369.400

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: Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds N-alkylpiperazines Aralkylamines Tertiary carboxylic acid amides Amino acids and derivatives Trialkylamines Organic oxoazanium compounds Acetals Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzodioxole - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Acetal - Oxacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen 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: 369.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 369.132 Da
• Monoisotopic Mass: 369.132 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 546.000
• 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