3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane

• ChemBase ID: 108168
• Molecular Formular: C5H10N6O2
• Molecular Mass: 186.1719
• Monoisotopic Mass: 186.08652359
• SMILES: O=NN1CN2CN(C1)CN(C2)N=O
• Canonical SMILES: O=NN1CN2CN(C1)CN(C2)N=O
• InChI: InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2
• InChIKey: MWRWFPQBGSZWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane
• Synonyms: N,N'-DINITROSOPENTAMETHYLENETETRAMINE

Database IDs

• CAS Number: 101-25-7
• EC Number: 202-928-3
• PubChem SID: 162094053
• PubChem CID: 7549

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.14200477
• LogD (pH = 7.4): 0.15033922
• Log P: 0.15044656
• Molar Refractivity: 44.2797 cm^3
• Polarizability: 16.648098 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XA5250000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• Risk Statements: R:10-22
• Safety Statements: S:16-36/37/39

DETAILS

MP Biomedicals - 05206314

MP Biomedicals Rare Chemical collection