3-methyladamantan-1-yl nitrate

• ChemBase ID: 83664
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: [N+](=O)(OC12CC3(C)CC(C1)CC(C2)C3)[O-]
• Canonical SMILES: [O-][N+](=O)OC12CC3CC(C1)CC(C2)(C3)C
• InChI: InChI=1S/C11H17NO3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)15-12(13)14/h8-9H,2-7H2,1H3
• InChIKey: CWLRKOZVJDLYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyladamantan-1-yl nitrate
• IUPAC Traditional name: 3-methyladamantan-1-yl nitrate
• Synonyms: 1-methyl-3-(nitrooxy)adamantane

Database IDs

• MDL Number: MFCD00180680
• PubChem SID: 162070781
• PubChem CID: 2780697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.797828
• LogD (pH = 7.4): 2.797828
• Log P: 2.797828
• Molar Refractivity: 55.0472 cm^3
• Polarizability: 21.444817 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true