3-bromobicyclo[3.3.1]nonan-2-one

C9H13BrO — CID 15601275

IUPAC3-bromobicyclo[3.3.1]nonan-2-one
SMILESO=C1C(Br)CC2CCCC1C2
InChIInChI=1S/C9H13BrO/c10-8-5-6-2-1-3-7(4-6)9(8)11/h6-8H,1-5H2
InChIKeyPQWZVRPLIHYIPE-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.53
Rot. Bonds

About 3-bromobicyclo[3.3.1]nonan-2-one

3-bromobicyclo[3.3.1]nonan-2-one (PubChem CID 15601275) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 3-bromobicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name3-bromobicyclo[3.3.1]nonan-2-one
PubChem CID15601275
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name3-bromobicyclo[3.3.1]nonan-2-one
SMILESO=C1C(Br)CC2CCCC1C2
InChIInChI=1S/C9H13BrO/c10-8-5-6-2-1-3-7(4-6)9(8)11/h6-8H,1-5H2
InChIKeyPQWZVRPLIHYIPE-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromobicyclo[3.3.1]nonan-2-one?
The IUPAC name of 3-bromobicyclo[3.3.1]nonan-2-one (CID 15601275) is 3-bromobicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 3-bromobicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 3-bromobicyclo[3.3.1]nonan-2-one is O=C1C(Br)CC2CCCC1C2.
What is the InChIKey of 3-bromobicyclo[3.3.1]nonan-2-one?
The InChIKey is PQWZVRPLIHYIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c10-8-5-6-2-1-3-7(4-6)9(8)11/h6-8H,1-5H2.
What are the key properties of 3-bromobicyclo[3.3.1]nonan-2-one?
3-bromobicyclo[3.3.1]nonan-2-one has a molecular weight of 217.11 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 15601275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).