ContaminantDB: 1-(4-nitrobenzoyl)-piperidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:17:10 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042817

Identification

Common Name

1-(4-nitrobenzoyl)-piperidine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂O₃

Average Molecular Mass

234.255 g/mol

Monoisotopic Mass

234.100 g/mol

CAS Registry Number

20857-92-5

IUPAC Name

1-(4-nitrobenzoyl)piperidine

Traditional Name

1-(4-nitrobenzoyl)piperidine

SMILES

O=C(N1CCCCC1)C1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C12H14N2O3/c15-12(13-8-2-1-3-9-13)10-4-6-11(7-5-10)14(16)17/h4-7H,1-3,8-9H2

InChI Key

CAKBAYWOHIUVHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

1-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
1-benzoylpiperidine
Benzamide
Benzoic acid or derivatives
N-acyl-piperidine
Nitrobenzene
Nitroaromatic compound
Piperidine
Tertiary carboxylic acid amide
Organic nitro compound
Carboxamide group
C-nitro compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Azacycle
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.06	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.4 m³·mol⁻¹	ChemAxon
Polarizability	23.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-c6cbbd084bfbd802423b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0590000000-6c5b792c976f99f680bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-9800000000-c2b6098b6cd98f1c4fd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-0090000000-b848d6bc1e744f7ed956	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0190000000-0f6ae658a6a2d62ed855	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07c6-8940000000-2fc5928c9657da3659b5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

225468

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-(4-nitrobenzoyl)-piperidine (CHEM042817)

Structure for CHEM042817: 1-(4-nitrobenzoyl)-piperidine