ChemFOnt: Showing chemical card for (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester (CFc000222731)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:47 UTC

Chemfont ID

CFc000222731

Molecule Identification

Common Name

(2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester

Definition

(2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Quinoxalinylmethylene)hydrazinecarboxylate methyl ester	Generator

Chemical Formula

C₁₁H₁₀N₄O₂

Average Molecular Weight

230.227

Monoisotopic Molecular Weight

230.080375578

IUPAC Name

N'-[(quinoxalin-2-yl)methylidene]methoxycarbohydrazide

Traditional Name

N'-(quinoxalin-2-ylmethylidene)methoxycarbohydrazide

CAS Registry Number

Not Available

SMILES

COC(=O)NN=CC1=NC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16)

InChI Key

SOEMFPLGOUBPJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Benzenoid
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.13 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.73	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	1.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.2 m³·mol⁻¹	ChemAxon
Polarizability	23.12 Å³	ChemAxon
Number of Rings	2	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

HMDB0242481

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23254602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150654

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester (CFc000222731)

MOL for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

3D MOL for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

3D SDF for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

3D-SDF for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

PDB for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

3D PDB for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

SMILES for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

INCHI for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

Structure for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)

3D Structure for CFc000222731 ((2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester)