1-adamantylboronic acid

C10H17BO2 — CID 67039841

IUPAC1-adamantylboronic acid
SMILESOB(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17BO2/c12-11(13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,12-13H,1-6H2
InChIKeyQGVQSUJPMRFLRO-UHFFFAOYSA-N
MW180.06 g/mol
LogP1.43
Rot. Bonds1

About 1-adamantylboronic acid

1-adamantylboronic acid (PubChem CID 67039841) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol. Its IUPAC name is 1-adamantylboronic acid.

Molecular Properties

Compound Name1-adamantylboronic acid
PubChem CID67039841
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name1-adamantylboronic acid
SMILESOB(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17BO2/c12-11(13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,12-13H,1-6H2
InChIKeyQGVQSUJPMRFLRO-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-adamantylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantylboronic acid?
The IUPAC name of 1-adamantylboronic acid (CID 67039841) is 1-adamantylboronic acid.
What is the SMILES notation for 1-adamantylboronic acid?
The canonical SMILES for 1-adamantylboronic acid is OB(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylboronic acid?
The InChIKey is QGVQSUJPMRFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO2/c12-11(13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,12-13H,1-6H2.
What are the key properties of 1-adamantylboronic acid?
1-adamantylboronic acid has a molecular weight of 180.06 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylboronic acid is sourced from PubChem (CID 67039841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).