3-(4-nitrophenyl)adamantan-1-ol

• ChemBase ID: 273275
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C16H19NO3/c18-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)17(19)20/h1-4,11-12,18H,5-10H2
• InChIKey: OLDMLYOVKIBLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)adamantan-1-ol
• IUPAC Traditional name: 3-(4-nitrophenyl)adamantan-1-ol
• Synonyms: 3-(4-nitrophenyl)adamantan-1-ol

Database IDs

• MDL Number: MFCD01825576
• PubChem SID: 164329185
• PubChem CID: 2829879

CALCULATED PROPERTIES

• Acid pKa: 14.735262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9466646
• LogD (pH = 7.4): 2.9466646
• Log P: 2.9466646
• Molar Refractivity: 75.7729 cm^3
• Polarizability: 28.963179 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%