ContaminantDB: 3-morpholinone, 4-(4-nitrophenyl)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:34:52 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043077

Identification

Common Name

3-morpholinone, 4-(4-nitrophenyl)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀N₂O₄

Average Molecular Mass

222.200 g/mol

Monoisotopic Mass

222.064 g/mol

CAS Registry Number

446292-04-2

IUPAC Name

4-(4-nitrophenyl)morpholin-3-one

Traditional Name

4-(4-nitrophenyl)morpholin-3-one

SMILES

O=C1COCCN1C1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C10H10N2O4/c13-10-7-16-6-5-11(10)8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2

InChI Key

OWMGEFWSGOTGAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Nitrobenzene
Nitroaromatic compound
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
C-nitro compound
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxoazanium
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic zwitterion
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	4.3 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.67	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	15.85	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.85 m³·mol⁻¹	ChemAxon
Polarizability	20.89 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	splash10-00di-0090000000-a467b7e3e64010c4d87a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0490000000-a7ee3b63ccaf5a47cef1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02tc-2900000000-7b27325bd051490a65af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0090000000-57ee4113e87893bddd35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-48bb60d91385e04d0ff3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r7-9300000000-c35485f1374fdc928f63	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

11447375

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

3-morpholinone, 4-(4-nitrophenyl)- (CHEM043077)

Structure for CHEM043077: 3-morpholinone, 4-(4-nitrophenyl)-