1-bromo-3-ethyladamantane

C12H19Br — CID 2735567

IUPAC1-bromo-3-ethyladamantane
SMILESCCC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C12H19Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8H2,1H3
InChIKeyQUUCNKWMKRZRGC-UHFFFAOYSA-N
MW243.19 g/mol
LogP4.13
Rot. Bonds1

About 1-bromo-3-ethyladamantane

1-bromo-3-ethyladamantane (PubChem CID 2735567) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-bromo-3-ethyladamantane.

Molecular Properties

Compound Name1-bromo-3-ethyladamantane
PubChem CID2735567
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name1-bromo-3-ethyladamantane
SMILESCCC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C12H19Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8H2,1H3
InChIKeyQUUCNKWMKRZRGC-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 54.13
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-bromo-3-ethyladamantane?
The IUPAC name of 1-bromo-3-ethyladamantane (CID 2735567) is 1-bromo-3-ethyladamantane.
What is the SMILES notation for 1-bromo-3-ethyladamantane?
The canonical SMILES for 1-bromo-3-ethyladamantane is CCC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 1-bromo-3-ethyladamantane?
The InChIKey is QUUCNKWMKRZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8H2,1H3.
What are the key properties of 1-bromo-3-ethyladamantane?
1-bromo-3-ethyladamantane has a molecular weight of 243.19 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethyladamantane is sourced from PubChem (CID 2735567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).