2-[4-(4-Methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile , CAS No.451459-93-1

CAS: 451459-93-1 Cat. No.: M1032472 PubChem CID: 4572697

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N
• IUPAC Name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitrobenzonitrile
• InChIKey: SKAJBVPTUXUHOM-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O3/c1-25-17-5-2-15(3-6-17)20-8-10-21(11-9-20)18-7-4-16(22(23)24)12-14(18)13-19/h2-7,12H,8-11H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N
• PubChem CID: 4572697

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Methoxyanilines Nitrobenzenes Anisoles Benzonitriles Dialkylarylamines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Nitriles Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Methoxyaniline - Aminophenyl ether - Nitrobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzonitrile - Anisole - Phenol ether - Nitroaromatic compound - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Tertiary amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Ether - Azacycle - Carbonitrile - Nitrile - Organic oxoazanium - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Cyanide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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: 338.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 338.138 Da
• Monoisotopic Mass: 338.138 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 498.000
• 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