(1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one

C10H13Br3O — CID 99989783

IUPAC(1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1[C@@H](Br)[C@@H]2CC(CBr)C[C@@H](C2)[C@@H]1Br
InChIInChI=1S/C10H13Br3O/c11-4-5-1-6-3-7(2-5)9(13)10(14)8(6)12/h5-9H,1-4H2/t5?,6-,7+,8-,9-/m0/s1
InChIKeyNIGHUSUWVGGZII-OTJDUATISA-N
MW388.93 g/mol
LogP3.52
Rot. Bonds1

About (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one

(1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one (PubChem CID 99989783) has the molecular formula C10H13Br3O and a molecular weight of 388.93 g/mol. Its IUPAC name is (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
PubChem CID99989783
Molecular FormulaC10H13Br3O
Molecular Weight388.93 g/mol
Exact Mass385.85
IUPAC Name(1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1[C@@H](Br)[C@@H]2CC(CBr)C[C@@H](C2)[C@@H]1Br
InChIInChI=1S/C10H13Br3O/c11-4-5-1-6-3-7(2-5)9(13)10(14)8(6)12/h5-9H,1-4H2/t5?,6-,7+,8-,9-/m0/s1
InChIKeyNIGHUSUWVGGZII-OTJDUATISA-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'}

Analyze (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 12426258
CID 12426258
CID 2795226
CID 2795226
CID 15601275
CID 15601275
CID 129814010
CID 129814010
CID 638220
CID 638220
CID 5303073
CID 5303073
CID 13680759
CID 13680759
CID 13680762
CID 13680762
CID 21671379
CID 21671379
CID 21671380
CID 21671380
CID 21671382
CID 21671382
CID 85177021
CID 85177021

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one (CID 99989783) is (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one is O=C1[C@@H](Br)[C@@H]2CC(CBr)C[C@@H](C2)[C@@H]1Br.
What is the InChIKey of (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The InChIKey is NIGHUSUWVGGZII-OTJDUATISA-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/t5?,6-,7+,8-,9-/m0/s1.
What are the key properties of (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
(1S,2S,4S,5R)-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 (1S,2S,4S,5R)-2,4-dibromo-7-(bromomethyl)bicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 99989783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).