ContaminantDB: 2-Naphthalenecarboxamide, 3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(3-nitrophenyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:11:28 UTC

Update Date

2016-11-09 01:14:45 UTC

Accession Number

CHEM013305

Identification

Common Name

2-Naphthalenecarboxamide, 3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(3-nitrophenyl)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀N₂O₃

Average Molecular Mass

324.380 g/mol

Monoisotopic Mass

324.147 g/mol

CAS Registry Number

6471-49-4

IUPAC Name

1-[2-(4-methylbenzoyl)-4-nitrophenyl]piperidine

Traditional Name

1-[2-(4-methylbenzoyl)-4-nitrophenyl]piperidine

SMILES

CC1=CC=C(C=C1)C(=O)C1=C(C=CC(=C1)N(=O)=O)N1CCCCC1

InChI Identifier

InChI=1S/C19H20N2O3/c1-14-5-7-15(8-6-14)19(22)17-13-16(21(23)24)9-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3

InChI Key

KYUNCRLYSFICHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Phenylpiperidine
Nitrobenzene
Nitroaromatic compound
Benzoyl
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aryl ketone
Toluene
Piperidine
Vinylogous amide
Organic nitro compound
C-nitro compound
Tertiary amine
Ketone
Azacycle
Organic oxoazanium
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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	0.0037 g/L	ALOGPS
logP	4.21	ALOGPS
logP	4.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.57 m³·mol⁻¹	ChemAxon
Polarizability	34.68 Å³	ChemAxon
Number of Rings	3	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	splash10-004i-0009000000-756f9800050e86ff5c63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0009000000-4b38a650abdd9ea26cfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9311000000-9e5a89f6b2229b07f03f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-8ff3582892db01c7106e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1009000000-d056f3fb84b8cd381a8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9013000000-3208301232821d35a57a	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

2899437

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

2-Naphthalenecarboxamide, 3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(3-nitrophenyl)- (CHEM013305)

Structure for CHEM013305: 2-Naphthalenecarboxamide, 3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(3-nitrophenyl)-