2-adamantylboronic acid

C10H17BO2 — CID 67039843

IUPAC2-adamantylboronic acid
SMILESOB(O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C10H17BO2/c12-11(13)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10,12-13H,1-5H2
InChIKeyQYNFKWWUBNGOBA-UHFFFAOYSA-N
MW180.06 g/mol
LogP1.29
Rot. Bonds1

About 2-adamantylboronic acid

2-adamantylboronic acid (PubChem CID 67039843) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is 2-adamantylboronic acid.

Molecular Properties

Compound Name2-adamantylboronic acid
PubChem CID67039843
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name2-adamantylboronic acid
SMILESOB(O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C10H17BO2/c12-11(13)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10,12-13H,1-5H2
InChIKeyQYNFKWWUBNGOBA-UHFFFAOYSA-N
XLogP1.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantylboronic acid?
The IUPAC name of 2-adamantylboronic acid (CID 67039843) is 2-adamantylboronic acid.
What is the SMILES notation for 2-adamantylboronic acid?
The canonical SMILES for 2-adamantylboronic acid is OB(O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantylboronic acid?
The InChIKey is QYNFKWWUBNGOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO2/c12-11(13)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10,12-13H,1-5H2.
What are the key properties of 2-adamantylboronic acid?
2-adamantylboronic acid has a molecular weight of 180.06 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylboronic acid is sourced from PubChem (CID 67039843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).