7-(4-Chlorophenyl)-6,7-dihydro-5-methyl-1H-1,4-diazepine-2,3-dicarbonitrile , CAS No.861209-95-2

CAS: 861209-95-2 Cat. No.: C1295773 Peso molecular: 270.72 PubChem CID: 3604345

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=NC(=C(NC(C1)C2=CC=C(C=C2)Cl)C#N)C#N
• IUPAC Name: 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
• InChIKey: VCHSKESRCRYHLP-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClN4/c1-9-6-12(10-2-4-11(15)5-3-10)19-14(8-17)13(7-16)18-9/h2-5,12,19H,6H2,1H3
• Isómeros SMILES: CC1=NC(=C(NC(C1)C2=CC=C(C=C2)Cl)C#N)C#N
• PubChem CID: 3604345
• Peso molecular: 270.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazepines
      • Subclass 1,4-diazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazepines
• Subclass: 1,4-diazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepines
• Alternative Parents: Chlorobenzenes Aralkylamines Aryl chlorides Ketimines Propargyl-type 1,3-dipolar organic compounds Nitriles Enamines Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Para-diazepine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketimine - Azacycle - Organic 1,3-dipolar compound - Secondary aliphatic amine - Enamine - Propargyl-type 1,3-dipolar organic compound - Carbonitrile - Nitrile - Cyanide - Hydrocarbon derivative - Imine - Organonitrogen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-diazepines. These are organic compounds containing 1,4-diazepine, a seven-member heterocyclic ring with two nitrogen atoms in positions 1 and 4.
• 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

Propiedades químicas y físicas

• Peso molecular: 270.720 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 270.067 Da
• Monoisotopic Mass: 270.067 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 508.000
• 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