1-(2-Cyano-4-nitrophenyl)piperidine-4-carboxylic acid - ≥97% , CAS No.903863-91-2

CAS: 903863-91-2 Cat. No.: C1033536 PubChem CID: 8035467

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)[N+](=O)[O-])C#N
• IUPAC Name: 1-(2-cyano-4-nitrophenyl)piperidine-4-carboxylic acid
• InChIKey: IZRIZZIYBBRYBI-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O4/c14-8-10-7-11(16(19)20)1-2-12(10)15-5-3-9(4-6-15)13(17)18/h1-2,7,9H,3-6H2,(H,17,18)
• Isomeric SMILES: C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)[N+](=O)[O-])C#N
• PubChem CID: 8035467

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Nitrobenzenes Aniline and substituted anilines Benzonitriles Dialkylarylamines Nitroaromatic compounds Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Nitriles Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Piperidinecarboxylic acid - Benzonitrile - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - Amino acid - C-nitro compound - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Carbonyl group - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic zwitterion - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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: 275.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 275.091 Da
• Monoisotopic Mass: 275.091 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 431.000
• 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