ChemFOnt: Showing chemical card for 2-Nitrobenzoic acid thiocyanate (CFc000224792)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:36 UTC

Chemfont ID

CFc000224792

Molecule Identification

Common Name

2-Nitrobenzoic acid thiocyanate

Definition

Based on a literature review very few articles have been published on 2-nitrobenzoic acid thiocyanate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Nitrobenzoate thiocyanate	Generator
2-Nitrobenzoic acid thiocyanic acid	Generator

Chemical Formula

C₈H₄N₂O₃S

Average Molecular Weight

208.19

Monoisotopic Molecular Weight

207.994263171

IUPAC Name

(cyanosulfanyl)(2-nitrophenyl)methanone

Traditional Name

(cyanosulfanyl)(2-nitrophenyl)methanone

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=CC=CC=C1C(=O)SC#N

InChI Identifier

InChI=1S/C8H4N2O3S/c9-5-14-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H

InChI Key

OYTDZZUXWGYBLY-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	0.12 g/L	ALOGPS
logP	1.64	ALOGPS
logP	2.34	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.81 m³·mol⁻¹	ChemAxon
Polarizability	18.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245256

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11539671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22670755

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Nitrobenzoic acid thiocyanate (CFc000224792)

MOL for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

3D MOL for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

3D SDF for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

3D-SDF for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

PDB for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

3D PDB for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

SMILES for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

INCHI for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

Structure for CFc000224792 (2-Nitrobenzoic acid thiocyanate)

3D Structure for CFc000224792 (2-Nitrobenzoic acid thiocyanate)