2-(bromomethyl)adamantane

C11H17Br — CID 81096559

IUPAC2-(bromomethyl)adamantane
SMILESBrCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H17Br/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2
InChIKeyVPQAXRZNMVVHPJ-UHFFFAOYSA-N
MW229.16 g/mol
LogP3.45
Rot. Bonds1

About 2-(bromomethyl)adamantane

2-(bromomethyl)adamantane (PubChem CID 81096559) has the molecular formula C11H17Br and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-(bromomethyl)adamantane.

Molecular Properties

Compound Name2-(bromomethyl)adamantane
PubChem CID81096559
Molecular FormulaC11H17Br
Molecular Weight229.16 g/mol
Exact Mass228.05
IUPAC Name2-(bromomethyl)adamantane
SMILESBrCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H17Br/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2
InChIKeyVPQAXRZNMVVHPJ-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)adamantane 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 2-(bromomethyl)adamantane?
The IUPAC name of 2-(bromomethyl)adamantane (CID 81096559) is 2-(bromomethyl)adamantane.
What is the SMILES notation for 2-(bromomethyl)adamantane?
The canonical SMILES for 2-(bromomethyl)adamantane is BrCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(bromomethyl)adamantane?
The InChIKey is VPQAXRZNMVVHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2.
What are the key properties of 2-(bromomethyl)adamantane?
2-(bromomethyl)adamantane has a molecular weight of 229.16 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)adamantane is sourced from PubChem (CID 81096559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).