3-hydroxyadamantane-1-carbonitrile

• ChemBase ID: 58489
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1C2CC3(CC1CC(C3)(C2)O)C#N
• Canonical SMILES: N#CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C11H15NO/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9,13H,1-6H2
• InChIKey: ZIYYHYDFGKXORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyadamantane-1-carbonitrile
• IUPAC Traditional name: 3-hydroxyadamantane-1-carbonitrile
• Synonyms: 3-Hydroxyadamantane-1-carbonitrile

Database IDs

• MDL Number: MFCD09743486
• PubChem SID: 162063252
• PubChem CID: 15744496

CALCULATED PROPERTIES

• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.710449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.122518
• LogD (pH = 7.4): 1.122518
• Log P: 1.122518
• Molar Refractivity: 49.0497 cm^3
• Polarizability: 19.267584 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false