ChemFOnt: Showing chemical card for 2-[(acetyloxy)amino]benzene-1-carboximidic acid (CFc000148879)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:14 UTC

Chemfont ID

CFc000148879

Molecule Identification

Common Name

2-[(acetyloxy)amino]benzene-1-carboximidic acid

Definition

2-[(acetyloxy)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as n-acetoxyarylamines. These are arylamines that contain an acetytoxy group attached to the nitrogen. Based on a literature review a significant number of articles have been published on 2-[(acetyloxy)amino]benzene-1-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(Acetyloxy)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₉H₁₀N₂O₃

Average Molecular Weight

194.19

Monoisotopic Molecular Weight

194.06914219

IUPAC Name

2-[(acetyloxy)amino]benzene-1-carboximidic acid

Traditional Name

2-[(acetyloxy)amino]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CC(=O)ONC1=CC=CC=C1C(O)=N

InChI Identifier

InChI=1S/C9H10N2O3/c1-6(12)14-11-8-5-3-2-4-7(8)9(10)13/h2-5,11H,1H3,(H2,10,13)

InChI Key

NSXBAMWEKAEVIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acetoxyarylamines. These are arylamines that contain an acetytoxy group attached to the nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acetoxyarylamines

Alternative Parents

Substituents

N-acetoxyarylamine
Monocyclic benzene moiety
Benzenoid
Acetate salt
Carboxylic acid salt
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Organic salt
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	0.62	ALOGPS
logP	1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	6.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.21 m³·mol⁻¹	ChemAxon
Polarizability	18.99 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

HMDB0168471

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(acetyloxy)amino]benzene-1-carboximidic acid (CFc000148879)

MOL for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

3D MOL for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

3D SDF for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

3D-SDF for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

PDB for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

3D PDB for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

SMILES for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

INCHI for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

Structure for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)

3D Structure for CFc000148879 (2-[(acetyloxy)amino]benzene-1-carboximidic acid)