1-(2-bromoethyl)adamantane

C12H19Br — CID 1416305

IUPAC1-(2-bromoethyl)adamantane
SMILESBrCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19Br/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
InChIKeyOVKAIZXCUJMFLN-UHFFFAOYSA-N
MW243.19 g/mol
LogP3.99
Rot. Bonds2

About 1-(2-bromoethyl)adamantane

1-(2-bromoethyl)adamantane (PubChem CID 1416305) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-(2-bromoethyl)adamantane.

Molecular Properties

Compound Name1-(2-bromoethyl)adamantane
PubChem CID1416305
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name1-(2-bromoethyl)adamantane
SMILESBrCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19Br/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
InChIKeyOVKAIZXCUJMFLN-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 53.99
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-(2-bromoethyl)adamantane?
The IUPAC name of 1-(2-bromoethyl)adamantane (CID 1416305) is 1-(2-bromoethyl)adamantane.
What is the SMILES notation for 1-(2-bromoethyl)adamantane?
The canonical SMILES for 1-(2-bromoethyl)adamantane is BrCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-bromoethyl)adamantane?
The InChIKey is OVKAIZXCUJMFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2.
What are the key properties of 1-(2-bromoethyl)adamantane?
1-(2-bromoethyl)adamantane has a molecular weight of 243.19 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)adamantane is sourced from PubChem (CID 1416305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).