ChemFOnt: Showing chemical card for (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid (CFc000235142)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:35 UTC

Chemfont ID

CFc000235142

Molecule Identification

Common Name

(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid

Definition

(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid, also known as nip-hapten or 4-hydroxy-3-iodo-5-nitro-benzeneacetate, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Based on a literature review a significant number of articles have been published on (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Hydroxy-5-iodo-3-nitrophenyl)acetic acid	ChEBI
2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid	ChEBI
4-Hydroxy-3-iodo-5-nitro-benzeneacetic acid	ChEBI
4-Hydroxy-3-iodo-5-nitrobenzeneacetic acid	ChEBI
Nip-hapten	ChEBI
Nitrohydroxyiodophenylacetic acid	ChEBI
(4-Hydroxy-5-iodo-3-nitrophenyl)acetate	Generator
2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetate	Generator
4-Hydroxy-3-iodo-5-nitro-benzeneacetate	Generator
4-Hydroxy-3-iodo-5-nitrobenzeneacetate	Generator
Nitrohydroxyiodophenylacetate	Generator
(4-Hydroxy-3-iodo-5-nitrophenyl)acetate	Generator
(4-Hydroxy-3-iodo-5-nitrophenyl)acetyl	MeSH
(4-Hydroxy-5-iodo-3-nitrophenyl)acetyl	MeSH
5 Iodo 4 hydroxy 3 nitrophenacetyl	MeSH
5-Iodo-4-hydroxy-3-nitrophenacetyl	MeSH
Acetyl hapten, nip	MeSH
Hapten, nip acetyl	MeSH
Hydroxyiodonitrophenylacetate	MeSH
NIP acetyl hapten	MeSH
NIP hapten	MeSH

Chemical Formula

C₈H₆INO₅

Average Molecular Weight

323.042

Monoisotopic Molecular Weight

322.92907

IUPAC Name

2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid

Traditional Name

nip-hapten

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)

InChI Key

KPWFDZXSCIFGNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Nitrophenol
Nitrobenzene
Nitroaromatic compound
2-halophenol
2-iodophenol
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Organic nitro compound
C-nitro compound
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organic nitrogen compound
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:53798 )
organoiodine compound (CHEBI:53798 )
monocarboxylic acid (CHEBI:53798 )
phenols (CHEBI:53798 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.36	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.03 m³·mol⁻¹	ChemAxon
Polarizability	22.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255617

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17553

PDB ID

Not Available

ChEBI ID

53798

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid (CFc000235142)

MOL for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

3D MOL for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

3D SDF for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

3D-SDF for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

PDB for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

3D PDB for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

SMILES for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

INCHI for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

Structure for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

3D Structure for CFc000235142 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)