ContaminantDB: 2H-1,3,5-Oxadiazin-4-amine, 3,6-dihydro-3-methyl-N-nitro-

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:19:12 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044507

Identification

Common Name

2H-1,3,5-Oxadiazin-4-amine, 3,6-dihydro-3-methyl-N-nitro-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₈N₄O₃

Average Molecular Mass

160.133 g/mol

Monoisotopic Mass

160.060 g/mol

CAS Registry Number

153719-38-1

IUPAC Name

3-methyl-N-nitro-3,6-dihydro-2H-1,3,5-oxadiazin-4-amine

Traditional Name

3-methyl-N-nitro-2,6-dihydro-1,3,5-oxadiazin-4-amine

SMILES

CN1COCN=C1NN(=O)=O

InChI Identifier

InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)

InChI Key

GAYLOVDFGKQKCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Nitroguanidines

Alternative Parents

Substituents

Nitroguanidine
Nitramine
Organic nitro compound
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organic zwitterion
Imine
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.45 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.057	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.09 m³·mol⁻¹	ChemAxon
Polarizability	13.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4900000000-bc2c7325b664c4caf5a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9400000000-be8eb60c928549fcffdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0592-9000000000-a77b7d2d48e212252fa9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-ccc49e0d1102f1d0ec6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-594ea9729e90588678e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9000000000-4e7f5c42db352a4d4889	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

10888198

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

2H-1,3,5-Oxadiazin-4-amine, 3,6-dihydro-3-methyl-N-nitro- (CHEM044507)

Structure for CHEM044507: 2H-1,3,5-Oxadiazin-4-amine, 3,6-dihydro-3-methyl-N-nitro-