1-(bromomethyl)adamantane

C11H17Br — CID 1416304

IUPAC1-(bromomethyl)adamantane
SMILESBrCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17Br/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
InChIKeyRLRBYCAVZBQANU-UHFFFAOYSA-N
MW229.16 g/mol
LogP3.60
Rot. Bonds1

About 1-(bromomethyl)adamantane

1-(bromomethyl)adamantane (PubChem CID 1416304) has the molecular formula C11H17Br and a molecular weight of 229.16 g/mol. Its IUPAC name is 1-(bromomethyl)adamantane.

Molecular Properties

Compound Name1-(bromomethyl)adamantane
PubChem CID1416304
Molecular FormulaC11H17Br
Molecular Weight229.16 g/mol
Exact Mass228.05
IUPAC Name1-(bromomethyl)adamantane
SMILESBrCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17Br/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
InChIKeyRLRBYCAVZBQANU-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)adamantane?
The IUPAC name of 1-(bromomethyl)adamantane (CID 1416304) is 1-(bromomethyl)adamantane.
What is the SMILES notation for 1-(bromomethyl)adamantane?
The canonical SMILES for 1-(bromomethyl)adamantane is BrCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(bromomethyl)adamantane?
The InChIKey is RLRBYCAVZBQANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2.
What are the key properties of 1-(bromomethyl)adamantane?
1-(bromomethyl)adamantane has a molecular weight of 229.16 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)adamantane is sourced from PubChem (CID 1416304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).