2-(1-iodoethyl)adamantane

C12H19I — CID 23001063

IUPAC2-(1-iodoethyl)adamantane
SMILESCC(I)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H19I/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h7-12H,2-6H2,1H3
InChIKeyLGHVKQFINZZRIK-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.88
Rot. Bonds1

About 2-(1-iodoethyl)adamantane

2-(1-iodoethyl)adamantane (PubChem CID 23001063) has the molecular formula C12H19I and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(1-iodoethyl)adamantane.

Molecular Properties

Compound Name2-(1-iodoethyl)adamantane
PubChem CID23001063
Molecular FormulaC12H19I
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Name2-(1-iodoethyl)adamantane
SMILESCC(I)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H19I/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h7-12H,2-6H2,1H3
InChIKeyLGHVKQFINZZRIK-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-iodoethyl)adamantane?
The IUPAC name of 2-(1-iodoethyl)adamantane (CID 23001063) is 2-(1-iodoethyl)adamantane.
What is the SMILES notation for 2-(1-iodoethyl)adamantane?
The canonical SMILES for 2-(1-iodoethyl)adamantane is CC(I)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(1-iodoethyl)adamantane?
The InChIKey is LGHVKQFINZZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19I/c1-7(13)12-10-3-8-2-9(5-10)6-11(12)4-8/h7-12H,2-6H2,1H3.
What are the key properties of 2-(1-iodoethyl)adamantane?
2-(1-iodoethyl)adamantane has a molecular weight of 290.19 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodoethyl)adamantane is sourced from PubChem (CID 23001063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).