2-(Cyclopentylamino)-5-nitrobenzonitrile , CAS No.849043-64-7

CAS: 849043-64-7 Cat. No.: C1035362 PubChem CID: 4307711

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(C1)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
• IUPAC Name: 2-(cyclopentylamino)-5-nitrobenzonitrile
• InChIKey: HLOOAUXERWJSIU-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O2/c13-8-9-7-11(15(16)17)5-6-12(9)14-10-3-1-2-4-10/h5-7,10,14H,1-4H2
• Isomeric SMILES: C1CCC(C1)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
• PubChem CID: 4307711

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylalkylamines Nitroaromatic compounds Benzonitriles Aniline and substituted anilines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzonitrile - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Cyanide - Organonitrogen compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic salt - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 231.250 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 231.101 Da
• Monoisotopic Mass: 231.101 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• 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