4-(adamantan-1-yl)-2-nitrophenol

• ChemBase ID: 59364
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C1C2CC3CC1CC(C2)(C3)c1ccc(c(c1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H19NO3/c18-15-2-1-13(6-14(15)17(19)20)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
• InChIKey: DPVIOSXCEWUDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-2-nitrophenol
• IUPAC Traditional name: 4-(adamantan-1-yl)-2-nitrophenol
• Synonyms: 4-(1-Adamantyl)-2-nitrophenol

Database IDs

• MDL Number: MFCD01321115
• PubChem SID: 162064127
• PubChem CID: 2942050

CALCULATED PROPERTIES

• Acid pKa: 6.6448293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9285357
• LogD (pH = 7.4): 3.1544545
• Log P: 3.9583066
• Molar Refractivity: 76.0717 cm^3
• Polarizability: 28.950542 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false