2-(2,6-Dichlorobenzyl)-1-(nitromethyl)-1,2-dihydroisoquinoline - ≥97% , CAS No.21412-80-6

CAS: 21412-80-6 Cat. No.: D1010534 PubChem CID: 3650589

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(N(C=CC2=C1)CC3=C(C=CC=C3Cl)Cl)C[N+](=O)[O-]
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1H-isoquinoline
• InChIKey: RXWVHONZSNOENW-UHFFFAOYSA-N
• INCHI: 1S/C17H14Cl2N2O2/c18-15-6-3-7-16(19)14(15)10-20-9-8-12-4-1-2-5-13(12)17(20)11-21(22)23/h1-9,17H,10-11H2
• Isomeric SMILES: C1=CC=C2C(N(C=CC2=C1)CC3=C(C=CC=C3Cl)Cl)C[N+](=O)[O-]
• PubChem CID: 3650589

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Phenylmethylamines Benzylamines Dichlorobenzenes Aralkylamines Aryl chlorides Trialkylamines C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Enamines Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Benzylamine - 1,3-dichlorobenzene - Phenylmethylamine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl chloride - Organic nitro compound - C-nitro compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Enamine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Amine - Organochloride - Organonitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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: 349.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 348.043 Da
• Monoisotopic Mass: 348.043 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1