2-(adamantan-2-ylidene)acetonitrile

• ChemBase ID: 58435
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C1C2CC3/C(=C\C#N)/C1CC(C2)C3
• Canonical SMILES: N#C/C=C/1\C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C12H15N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h1,8-11H,3-7H2/b12-1-
• InChIKey: NHZXMVAENZWIOM-VIJZIMQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-2-ylidene)acetonitrile
• IUPAC Traditional name: 2-(adamantan-2-ylidene)acetonitrile
• Synonyms: Tricyclo[3.3.1.1~3,7~]dec-2-ylideneacetonitrile

Database IDs

• MDL Number: MFCD01821199
• PubChem SID: 162063198
• PubChem CID: 5305344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4781637
• LogD (pH = 7.4): 2.4781637
• Log P: 2.4781637
• Molar Refractivity: 52.817 cm^3
• Polarizability: 20.252674 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false