3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one

C9H10BrIO — CID 621471

IUPAC3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one
SMILESO=C1C2CC3CC1(I)CC3(Br)C2
InChIInChI=1S/C9H10BrIO/c10-8-2-5-1-6(8)3-9(11,4-8)7(5)12/h5-6H,1-4H2
InChIKeyJLHDZTUVMXVAFM-UHFFFAOYSA-N
MW340.99 g/mol
LogP2.70
Rot. Bonds

About 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one

3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one (PubChem CID 621471) has the molecular formula C9H10BrIO and a molecular weight of 340.99 g/mol. Its IUPAC name is 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one.

Molecular Properties

Compound Name3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one
PubChem CID621471
Molecular FormulaC9H10BrIO
Molecular Weight340.99 g/mol
Exact Mass339.90
IUPAC Name3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one
SMILESO=C1C2CC3CC1(I)CC3(Br)C2
InChIInChI=1S/C9H10BrIO/c10-8-2-5-1-6(8)3-9(11,4-8)7(5)12/h5-6H,1-4H2
InChIKeyJLHDZTUVMXVAFM-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.99
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,5S,7R)-1,5-dibromoadamantane-2,6-dione
CID 98083534
(1R,3S,5R,7R)-1,5-diaminoadamantane-2,6-dione
CID 98349629
(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
CID 11781090
(1S,5R)-3-fluorotricyclo[3.3.1.03,7]nonan-9-one
CID 10654444
3-oxospiro[bicyclo[2.2.1]heptane-2,2'-cyclopropane]-1'-carboxylic acid
CID 175836658
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 85238674
(1R,3R,5R,7R)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 10701998
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
tricyclo[6.3.1.01,6]dodecan-9-one
CID 130036870

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one?
The IUPAC name of 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one (CID 621471) is 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one.
What is the SMILES notation for 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one?
The canonical SMILES for 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one is O=C1C2CC3CC1(I)CC3(Br)C2.
What is the InChIKey of 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one?
The InChIKey is JLHDZTUVMXVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrIO/c10-8-2-5-1-6(8)3-9(11,4-8)7(5)12/h5-6H,1-4H2.
What are the key properties of 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one?
3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one has a molecular weight of 340.99 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-iodotricyclo[3.3.1.03,7]nonan-9-one is sourced from PubChem (CID 621471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).