(1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one

C7H7IO — CID 24999686

IUPAC(1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@@H]2C[C@H]1C=C2I
InChIInChI=1S/C7H7IO/c8-6-2-5-1-4(6)3-7(5)9/h2,4-5H,1,3H2/t4-,5-/m0/s1
InChIKeyDXSGJIFGFOIRQA-WHFBIAKZSA-N
MW234.04 g/mol
LogP1.91
Rot. Bonds

About (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one

(1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one (PubChem CID 24999686) has the molecular formula C7H7IO and a molecular weight of 234.04 g/mol. Its IUPAC name is (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one
PubChem CID24999686
Molecular FormulaC7H7IO
Molecular Weight234.04 g/mol
Exact Mass233.95
IUPAC Name(1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@@H]2C[C@H]1C=C2I
InChIInChI=1S/C7H7IO/c8-6-2-5-1-4(6)3-7(5)9/h2,4-5H,1,3H2/t4-,5-/m0/s1
InChIKeyDXSGJIFGFOIRQA-WHFBIAKZSA-N
XLogP1.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chlorobicyclo[2.2.2]oct-5-en-2-one
CID 130030918
(4S)-bicyclo[2.2.1]hept-5-en-2-one
CID 139246523
(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid
CID 173419509
methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188
(1R,4R)-5-(2-methylpropanoyl)bicyclo[2.2.2]oct-5-en-2-one
CID 102164387
bicyclo[2.2.1]hept-5-en-2-one;ethene
CID 67271465
[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate
CID 45276364
(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 23651205
tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
bicyclo[2.2.2]octane-2,3,5,8-tetrone
CID 70559708
4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
CID 130036291
bicyclo[1.1.1]pentan-2-one
CID 13356641

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one (CID 24999686) is (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one is O=C1C[C@@H]2C[C@H]1C=C2I.
What is the InChIKey of (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is DXSGJIFGFOIRQA-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H7IO/c8-6-2-5-1-4(6)3-7(5)9/h2,4-5H,1,3H2/t4-,5-/m0/s1.
What are the key properties of (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one?
(1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 234.04 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-iodobicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 24999686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).