(3R,5S,7s)-1-isocyanoadamantane

• ChemBase ID: 136401
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: [C-]#[N+][C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: [C-]#[N+][C@]12C[C@@H]3C[C@@H](C2)C[C@@H](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/t8-,9+,10-,11-
• InChIKey: RPRJRJNIFAYHRF-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-1-isocyanoadamantane
• IUPAC Traditional name: (3R,5S,7s)-1-isocyanoadamantane
• Synonyms: 1-Adamantyl isocyanide

Database IDs

• CAS Number: 22110-53-8
• MDL Number: MFCD02258889
• PubChem SID: 162230671
• PubChem CID: 140885

CALCULATED PROPERTIES

• Acid pKa: 16.121885
• 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
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H15N

DETAILS

Sigma Aldrich - CBR00517

Other Notes
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Legal Information
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