1-(4-Methoxy-3-nitrophenyl)-4-methylpiperazine , CAS No.1034617-86-1

CAS: 1034617-86-1 Cat. No.: M972467 Molecular Weight: 251.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC(=C(C=C2)OC)[N+](=O)[O-]
• IUPAC Name: 1-(4-methoxy-3-nitrophenyl)-4-methylpiperazine
• InChIKey: XHYHNDLFYCMLQK-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O3/c1-13-5-7-14(8-6-13)10-3-4-12(18-2)11(9-10)15(16)17/h3-4,9H,5-8H2,1-2H3
• Molecular Weight: 251.280

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 Nitrophenyl ethers Aminophenyl ethers Methoxyanilines Anisoles Phenoxy compounds Dialkylarylamines Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers N-methylpiperazines Trialkylamines Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Nitrophenyl ether - Methoxyaniline - Aminophenyl ether - Nitrobenzene - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Anisole - Phenol ether - N-methylpiperazine - Alkyl aryl ether - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - 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: 251.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 251.127 Da
• Monoisotopic Mass: 251.127 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 287.000
• 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