3,7-dibromobicyclo[3.3.1]nonane-2,6-dione

C9H10Br2O2 — CID 2795226

IUPAC3,7-dibromobicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1C(Br)CC2CC1CC(Br)C2=O
InChIInChI=1S/C9H10Br2O2/c10-6-2-4-1-5(9(6)13)3-7(11)8(4)12/h4-7H,1-3H2
InChIKeyZTVHTPMZYCHYIA-UHFFFAOYSA-N
MW309.99 g/mol
LogP2.08
Rot. Bonds

About 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione

3,7-dibromobicyclo[3.3.1]nonane-2,6-dione (PubChem CID 2795226) has the molecular formula C9H10Br2O2 and a molecular weight of 309.99 g/mol. Its IUPAC name is 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione.

Molecular Properties

Compound Name3,7-dibromobicyclo[3.3.1]nonane-2,6-dione
PubChem CID2795226
Molecular FormulaC9H10Br2O2
Molecular Weight309.99 g/mol
Exact Mass307.90
IUPAC Name3,7-dibromobicyclo[3.3.1]nonane-2,6-dione
SMILESO=C1C(Br)CC2CC1CC(Br)C2=O
InChIInChI=1S/C9H10Br2O2/c10-6-2-4-1-5(9(6)13)3-7(11)8(4)12/h4-7H,1-3H2
InChIKeyZTVHTPMZYCHYIA-UHFFFAOYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.99
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione?
The IUPAC name of 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione (CID 2795226) is 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione.
What is the SMILES notation for 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione?
The canonical SMILES for 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione is O=C1C(Br)CC2CC1CC(Br)C2=O.
What is the InChIKey of 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione?
The InChIKey is ZTVHTPMZYCHYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2/c10-6-2-4-1-5(9(6)13)3-7(11)8(4)12/h4-7H,1-3H2.
What are the key properties of 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione?
3,7-dibromobicyclo[3.3.1]nonane-2,6-dione has a molecular weight of 309.99 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione is sourced from PubChem (CID 2795226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).