2-(1-adamantyl)-4-bromophenol

C16H19BrO — CID 4670494

IUPAC2-(1-adamantyl)-4-bromophenol
SMILESOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19BrO/c17-13-1-2-15(18)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
InChIKeyNYJXKHIVLGWPCF-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.62
Rot. Bonds1

About 2-(1-adamantyl)-4-bromophenol

2-(1-adamantyl)-4-bromophenol (PubChem CID 4670494) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-bromophenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-bromophenol
PubChem CID4670494
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name2-(1-adamantyl)-4-bromophenol
SMILESOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19BrO/c17-13-1-2-15(18)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
InChIKeyNYJXKHIVLGWPCF-UHFFFAOYSA-N
XLogP4.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-bromophenol?
The IUPAC name of 2-(1-adamantyl)-4-bromophenol (CID 4670494) is 2-(1-adamantyl)-4-bromophenol.
What is the SMILES notation for 2-(1-adamantyl)-4-bromophenol?
The canonical SMILES for 2-(1-adamantyl)-4-bromophenol is Oc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-bromophenol?
The InChIKey is NYJXKHIVLGWPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO/c17-13-1-2-15(18)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2.
What are the key properties of 2-(1-adamantyl)-4-bromophenol?
2-(1-adamantyl)-4-bromophenol has a molecular weight of 307.23 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-bromophenol is sourced from PubChem (CID 4670494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).