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1-(3-Nitrophenyl)piperazin-2-one - ≥97%, high purity , CAS No.215649-84-6
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines Alpha amino acids and derivatives Nitrobenzenes Nitroaromatic compounds Tertiary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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.
Names and Identifiers
IUPAC Name
1-(3-nitrophenyl)piperazin-2-one
INCHI
InChI=1S/C10H11N3O3/c14-10-7-11-4-5-12(10)8-2-1-3-9(6-8)13(15)16/h1-3,6,11H,4-5,7H2
InChIKey
VFWUZSXMPSDONN-UHFFFAOYSA-N
Smiles
C1CN(C(=O)CN1)C2=CC(=CC=C2)[N+](=O)[O-]
Isomeric SMILES
C1CN(C(=O)CN1)C2=CC(=CC=C2)[N+](=O)[O-]
PubChem CID
11063988
Molecular Weight
221.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.210 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
221.08 Da
Monoisotopic Mass
221.08 Da
Topological Polar Surface Area
78.200 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
290.000
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
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