ContaminantDB: Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:59:11 UTC

Update Date

2026-03-26 20:22:16 UTC

Accession Number

CHEM012641

Identification

Common Name

Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄N₆O₅

Average Molecular Mass

382.336 g/mol

Monoisotopic Mass

382.103 g/mol

CAS Registry Number

52846-56-7

IUPAC Name

N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-2-[2-(4-nitrophenyl)diazen-1-yl]-3-oxobutanimidic acid

Traditional Name

N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-2-[2-(4-nitrophenyl)diazen-1-yl]-3-oxobutanimidic acid

SMILES

CC(=O)C(N=NC1=CC=C(C=C1)N(=O)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2

InChI Identifier

InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)

InChI Key

HXXOOSWHCMYQQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Nitrobenzene
Nitroaromatic compound
Monocyclic benzene moiety
Beta-hydroxy ketone
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Azo compound
Organic nitro compound
Ketone
C-nitro compound
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.036 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	3.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.92 m³·mol⁻¹	ChemAxon
Polarizability	37.04 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0609000000-5f0345d2c0e50f4bdf70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0902000000-6c73424bb1587eaf12c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-b2519f4b54e722a1e2bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0039000000-95309676c123b723f104	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001a-0549000000-4456d33c73b568bc0447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2910000000-00c0f55e024111267915	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

103697

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

Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo- (CHEM012641)

Structure for CHEM012641: Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(4-nitrophenyl)azo]-3-oxo-