2,4-dichloro-6-nitro-pyrrolo[2,1-f][1,2,4]triazine - ≥97% , CAS No.1160995-45-8

CAS: 1160995-45-8 Cat. No.: D635459 Molecular Weight: 233.01 PubChem CID: 57345879

GRADE & PURITY ≥97%

Synonyms

1160995-45-8 | SY245074 | 2,4-Dichloro-6-nitropyrrolo[2,1-f][1,2,4]triazine | 2,4-DICHLORO-6-NITROPYRROLO[1,2-F][1,2,4]TRIAZINE | Pyrrolo[2,1-f][1,2,4]triazine, 2,4-dichloro-6-nitro- | AKOS015919814 | SC3031 | SCHEMBL18414401 | MFCD12400797 | C6H2Cl2N4O2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1160995-45-8 | SY245074 | 2, 4-Dichloro-6-nitropyrrolo[2, 1-f][1, 2, 4]triazine | 2, 4-DICHLORO-6-NITROPYRROLO[1, 2-F][1, 2, 4]TRIAZINE | Pyrrolo[2, 1-f][1, 2, 4]triazine, 2, 4-dichloro-6-nitro- | AKOS015919814 | SC3031 | SCHEMBL18414401 | MFCD12400797 | C6H2Cl2N4O2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C2C(=NC(=NN2C=C1[N+](=O)[O-])Cl)Cl
• IUPAC Name: 2,4-dichloro-6-nitropyrrolo[2,1-f][1,2,4]triazine
• InChIKey: UILXDKCIJUPNOF-UHFFFAOYSA-N
• INCHI: 1S/C6H2Cl2N4O2/c7-5-4-1-3(12(13)14)2-11(4)10-6(8)9-5/h1-2H
• Isomeric SMILES: C1=C2C(=NC(=NN2C=C1[N+](=O)[O-])Cl)Cl
• Alternate CAS: 1160995-45-8
• PubChem CID: 57345879
• Molecular Weight: 233.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolotriazines
      • Subclass Pyrrolo[2,1-f][1,2,4]triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolotriazines
• Subclass: Pyrrolo[2,1-f][1,2,4]triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,1-f][1,2,4]triazines
• Alternative Parents: Nitroaromatic compounds Substituted pyrroles Aryl chlorides 1,2,4-triazines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,1-f][1,2,4]triazine - Nitroaromatic compound - Aryl chloride - Aryl halide - Substituted pyrrole - 1,2,4-triazine - Triazine - Pyrrole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organic salt - Organic oxygen compound - Organic oxide - Organohalogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,1-f][1,2,4]triazines. These are aromatic heterocyclic compounds containing a pyrrolo[2,1-f][1,2,4]triazine ring system. Pyrrolo[2,1-f][1,2,4]triazine consists of a 1,2,4-triazine ring fused to and sharing the N2-atom with a pyrrole ring.
• 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: 233.010 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 231.955 Da
• Monoisotopic Mass: 231.955 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• 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