ContaminantDB: 2-[(4-methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:06:24 UTC

Update Date

2016-11-09 01:23:19 UTC

Accession Number

CHEM045332

Identification

Common Name

2-[(4-methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide

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
2-[2-(4-Methyl-2-nitrophenyl)diazen-1-yl]-3-oxo-N-phenylbutanimidate	Generator

Chemical Formula

C₁₇H₁₆N₄O₄

Average Molecular Mass

340.339 g/mol

Monoisotopic Mass

340.117 g/mol

CAS Registry Number

2512-29-0

IUPAC Name

2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-3-oxo-N-phenylbutanimidic acid

Traditional Name

2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-3-oxo-N-phenylbutanimidic acid

SMILES

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

InChI Identifier

InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)

InChI Key

MFYSUUPKMDJYPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Nitrobenzene
Anilide
Nitrotoluene
Nitroaromatic compound
N-arylamide
Toluene
Monocyclic benzene moiety
Fatty amide
1,3-dicarbonyl compound
Benzenoid
Fatty acyl
Organic nitro compound
Carboxamide group
Ketone
Azo compound
C-nitro compound
Secondary carboxylic acid amide
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxygen compound
Organic oxide
Organic zwitterion
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	0.011 g/L	ALOGPS
logP	3.59	ALOGPS
logP	4.36	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.6 m³·mol⁻¹	ChemAxon
Polarizability	34.06 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	splash10-006x-0319000000-87ac4ce06fa3b41a94f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-2697000000-c903f7f71360a16a1a78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-4920000000-24fa40b179a948d09386	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0129000000-f945ad9be6e67c62d424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3292000000-49c89524f911e90aac91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-36dde2e3edbb2aaf6b4e	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

221491

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-[(4-methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide (CHEM045332)

Structure for CHEM045332: 2-[(4-methyl-2-nitrophenyl)azo]-3-oxo-N-phenylbutyramide