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Rdx

CAS: 121-82-4 | C3H6N6O6

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 121-82-4
Molecular Formula: C3H6N6O6
Molecular Weight: 222.117 g/mol

Names and Synonyms:

Rdx
1,3,5-Triazine, hexahydro-1,3,5-trinitro-
Cyclonite
Cyclotrimethylenenitramine
Cyclotrimethylenetrinitramine
Hexahydro-1,3,5-trinitro-s-triazine
Hexogen
RDX
1,3,5-Trinitro-1,3,5-triazacyclohexane
Hexogen (explosive)
Trimethylenetrinitramine
Hexogen 5W
1,3,5-Trinitrohexahydro-s-triazine
1,3,5-Triaza-1,3,5-trinitrocyclohexane
1,3,5-Trinitroperhydro-1,3,5-triazine
1,3,5-Trinitrohexahydro-1,3,5-triazine
PBX(AF) 108
PBXW 108(E)
PE 4
CX 84A
PE 4 (explosive)
PBX-L 3
PBX-L 5
PBX-MC
PBX-MVF
PBXN 107A
Hexahydro-1,3,5-trinitro-1,3,5-s-triazine
V 29
V 29 (propellant)
PBX-B 2238
PBXN 108
PBXN(AF) 108
PBX-C 117
CPX 301
TS 1
PHX 34
PBX-W 108
TS 1 (propellant)
PBXN 6
PBXN 107
PBXN 201
PBX 9407
Composition A 3
A 3
A 3 (explosive)
PBXN 8
PMW 8
A-IX 1
Giekfol
Heksoflen
NSC 312447
A-IX 2
PBXC 116
CH 6
CH 6 (explosive)
Hexomax
s-Triazine, hexahydro-1,3,5-trinitro-
Hexahydro-1,3,5-trinitro-1,3,5-triazine
T4

Identifiers:

SMILES:
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChI:
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 222.117 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 222.034881912 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 15 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 6 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 3 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 139.14000000000001 Ų RDKit

Physical Properties

Property Value Source
LogP -1.6463999999999996 RDKit
molecular_mass 222.12 g/mol Legacy Database
density 1.82 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/RDX None Legacy Database
cas-canonical-smile O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 None Legacy Database
cas-density 1.82 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 None Legacy Database
cas-inchi-key InChIKey=XTFIVUDBNACUBN-UHFFFAOYSA-N None Legacy Database
cas-melting-point 205-206 °C None Legacy Database
cas-name RDX None Legacy Database
wikipedia-name RDX None Legacy Database

Molar

Property Value Source
Molar Refractivity 41.10120000000001 RDKit

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