2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one

C10H13Br3O — CID 5303073

IUPAC2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1C(Br)C2CC(CBr)CC(C2)C1Br
InChIInChI=1S/C10H13Br3O/c11-4-5-1-6-3-7(2-5)9(13)10(14)8(6)12/h5-9H,1-4H2
InChIKeyNIGHUSUWVGGZII-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.52
Rot. Bonds1

About 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one

2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one (PubChem CID 5303073) has the molecular formula C10H13Br3O and a molecular weight of 388.93 g/mol. Its IUPAC name is 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
PubChem CID5303073
Molecular FormulaC10H13Br3O
Molecular Weight388.93 g/mol
Exact Mass385.85
IUPAC Name2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1C(Br)C2CC(CBr)CC(C2)C1Br
InChIInChI=1S/C10H13Br3O/c11-4-5-1-6-3-7(2-5)9(13)10(14)8(6)12/h5-9H,1-4H2
InChIKeyNIGHUSUWVGGZII-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.52
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 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The IUPAC name of 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one (CID 5303073) is 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one is O=C1C(Br)C2CC(CBr)CC(C2)C1Br.
What is the InChIKey of 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The InChIKey is NIGHUSUWVGGZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br3O/c11-4-5-1-6-3-7(2-5)9(13)10(14)8(6)12/h5-9H,1-4H2.
What are the key properties of 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one has a molecular weight of 388.93 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 5303073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).