1-isocyanoadamantane

• ChemBase ID: 307303
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C12([N+]#[C-])CC3CC(C1)CC(C2)C3
• Canonical SMILES: [C-]#[N+]C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H15N/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2
• InChIKey: RPRJRJNIFAYHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanoadamantane
• IUPAC Traditional name: 1-isocyanoadamantane
• Synonyms: 1-adamantyl isocyanide

Database IDs

• CAS Number: 22110-53-8
• MDL Number: MFCD02258889

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.13299741
• LogD (pH = 7.4): 0.13299741
• Log P: 0.13299741
• Molar Refractivity: 57.1284 cm^3
• Polarizability: 19.141056 Å^3
• Polar Surface Area: 4.36 Å^2