ContaminantDB: 2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:36:52 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045712

Identification

Common Name

2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine

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

C₁₃H₁₀F₃N₃O₅

Average Molecular Mass

345.234 g/mol

Monoisotopic Mass

345.057 g/mol

CAS Registry Number

230615-59-5

IUPAC Name

1-{4,5-dinitro-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2,4,6-trien-10-yl}-2,2,2-trifluoroethan-1-one

Traditional Name

1-{4,5-dinitro-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2,4,6-trien-10-yl}-2,2,2-trifluoroethanone

SMILES

FC(F)(F)C(=O)N1CC2CC(C1)C1=CC(=C(C=C21)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

InChI Key

BDTXJBWOCIFUMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Indane
N-acyl-piperidine
Nitroaromatic compound
Azepine
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Azacycle
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alkyl fluoride
Organopnictogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0016 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.3	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.14 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0002-2019000000-23bc719e4bb2cbd95ef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3089000000-59a260c8ec49dec09e78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9010000000-726a4b728d75a0dab505	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-5d6b302000c6096411f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-6009000000-f2fe4e5185bf7e709694	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-1019000000-cd19a3a25c534dccb98c	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

21864744

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

2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine (CHEM045712)

Structure for CHEM045712: 2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine