1,3-dibromo-5,7-dimethyladamantane

C12H18Br2 — CID 3631777

IUPAC1,3-dibromo-5,7-dimethyladamantane
SMILESCC12CC3(C)CC(Br)(C1)CC(Br)(C2)C3
InChIInChI=1S/C12H18Br2/c1-9-3-10(2)6-11(13,4-9)8-12(14,5-9)7-10/h3-8H2,1-2H3
InChIKeyXIWKEBIXYLMOKD-UHFFFAOYSA-N
MW322.08 g/mol
LogP4.65
Rot. Bonds

About 1,3-dibromo-5,7-dimethyladamantane

1,3-dibromo-5,7-dimethyladamantane (PubChem CID 3631777) has the molecular formula C12H18Br2 and a molecular weight of 322.08 g/mol. Its IUPAC name is 1,3-dibromo-5,7-dimethyladamantane.

Molecular Properties

Compound Name1,3-dibromo-5,7-dimethyladamantane
PubChem CID3631777
Molecular FormulaC12H18Br2
Molecular Weight322.08 g/mol
Exact Mass319.98
IUPAC Name1,3-dibromo-5,7-dimethyladamantane
SMILESCC12CC3(C)CC(Br)(C1)CC(Br)(C2)C3
InChIInChI=1S/C12H18Br2/c1-9-3-10(2)6-11(13,4-9)8-12(14,5-9)7-10/h3-8H2,1-2H3
InChIKeyXIWKEBIXYLMOKD-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 54.65
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 1,3-dibromo-5,7-dimethyladamantane?
The IUPAC name of 1,3-dibromo-5,7-dimethyladamantane (CID 3631777) is 1,3-dibromo-5,7-dimethyladamantane.
What is the SMILES notation for 1,3-dibromo-5,7-dimethyladamantane?
The canonical SMILES for 1,3-dibromo-5,7-dimethyladamantane is CC12CC3(C)CC(Br)(C1)CC(Br)(C2)C3.
What is the InChIKey of 1,3-dibromo-5,7-dimethyladamantane?
The InChIKey is XIWKEBIXYLMOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2/c1-9-3-10(2)6-11(13,4-9)8-12(14,5-9)7-10/h3-8H2,1-2H3.
What are the key properties of 1,3-dibromo-5,7-dimethyladamantane?
1,3-dibromo-5,7-dimethyladamantane has a molecular weight of 322.08 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5,7-dimethyladamantane is sourced from PubChem (CID 3631777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).