ContaminantDB: methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:16:06 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044460

Identification

Common Name

methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2,5-Dichlorophenyl)-4-(methoxycarbonyl)-3-nitrobenzene-1-carboximidate	Generator

Chemical Formula

C₁₅H₁₀Cl₂N₂O₅

Average Molecular Mass

369.150 g/mol

Monoisotopic Mass

367.997 g/mol

CAS Registry Number

83929-47-9

IUPAC Name

N-(2,5-dichlorophenyl)-4-(methoxycarbonyl)-3-nitrobenzene-1-carboximidic acid

Traditional Name

N-(2,5-dichlorophenyl)-4-(methoxycarbonyl)-3-nitrobenzenecarboximidic acid

SMILES

COC(=O)C1=C(C=C(C=C1)C(O)=NC1=C(Cl)C=CC(Cl)=C1)N(=O)=O

InChI Identifier

InChI=1S/C15H10Cl2N2O5/c1-24-15(21)10-4-2-8(6-13(10)19(22)23)14(20)18-12-7-9(16)3-5-11(12)17/h2-7H,1H3,(H,18,20)

InChI Key

BVBSCSYCFCDVEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Nitrobenzoate
Benzoate ester
Nitrobenzene
Benzamide
Benzoic acid or derivatives
Nitroaromatic compound
1,4-dichlorobenzene
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic zwitterion
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organochloride
Hydrocarbon derivative
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00074 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.94	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.31 m³·mol⁻¹	ChemAxon
Polarizability	34.12 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	splash10-014i-0009000000-312d0ad0fe527494e682	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gi0-0009000000-b884455efba252dc0e18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-1940000000-61ae2f034edbb7545b58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-387a5b4db6c3d64369d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0109000000-a1739a6b220f866d4839	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0902000000-90d29fa5062030443c7c	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

3019490

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

methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate (CHEM044460)

Structure for CHEM044460: methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate