1-isocyano-3,5-dimethyladamantane

• ChemBase ID: 307302
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C12([N+]#[C-])CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: [C-]#[N+]C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C13H19N/c1-11-4-10-5-12(2,7-11)9-13(6-10,8-11)14-3/h10H,4-9H2,1-2H3
• InChIKey: IUMCNYSBDIUZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-3,5-dimethyladamantane
• IUPAC Traditional name: 1-isocyano-3,5-dimethyladamantane
• Synonyms: 1-isocyano-3,5-dimethyladamantane

Database IDs

• MDL Number: MFCD09864322

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.73309165
• LogD (pH = 7.4): 0.73309165
• Log P: 0.73309165
• Molar Refractivity: 66.0786 cm^3
• Polarizability: 22.832441 Å^3
• Polar Surface Area: 4.36 Å^2