3-(nitrooxy)adamantan-1-yl nitrate

• ChemBase ID: 58495
• Molecular Formular: C10H14N2O6
• Molecular Mass: 258.22796
• Monoisotopic Mass: 258.08518618
• SMILES: C1C2CC3(CC1CC(C3)(C2)O[N+](=O)[O-])O[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OC12CC3CC(C1)CC(C2)(C3)O[N+](=O)[O-]
• InChI: InChI=1S/C10H14N2O6/c13-11(14)17-9-2-7-1-8(4-9)5-10(3-7,6-9)18-12(15)16/h7-8H,1-6H2
• InChIKey: XEKRSOZFGXQKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitrooxy)adamantan-1-yl nitrate
• IUPAC Traditional name: 3-(nitrooxy)adamantan-1-yl nitrate
• Synonyms: Tricyclo[3.3.1.1~3,7~]decane-1,3-diyl dinitrate

Database IDs

• MDL Number: MFCD00225675
• PubChem SID: 162063258
• PubChem CID: 4165606

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0347311
• LogD (pH = 7.4): 2.0347311
• Log P: 2.0347311
• Molar Refractivity: 58.9046 cm^3
• Polarizability: 22.463192 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false