[(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate

C8H10BrIO2 — CID 125475502

IUPAC[(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(I)[C@@H]1Br
InChIInChI=1S/C8H10BrIO2/c1-5(11)12-7-4-2-3-6(10)8(7)9/h3,7-8H,2,4H2,1H3/t7-,8-/m0/s1
InChIKeyCXLYSUFQKVQVFR-YUMQZZPRSA-N
MW344.97 g/mol
LogP2.79
Rot. Bonds1

About [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate

[(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate (PubChem CID 125475502) has the molecular formula C8H10BrIO2 and a molecular weight of 344.97 g/mol. Its IUPAC name is [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate
PubChem CID125475502
Molecular FormulaC8H10BrIO2
Molecular Weight344.97 g/mol
Exact Mass343.89
IUPAC Name[(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(I)[C@@H]1Br
InChIInChI=1S/C8H10BrIO2/c1-5(11)12-7-4-2-3-6(10)8(7)9/h3,7-8H,2,4H2,1H3/t7-,8-/m0/s1
InChIKeyCXLYSUFQKVQVFR-YUMQZZPRSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.97
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1S,2R)-2-bromo-3-chlorocyclohex-3-en-1-yl] acetate
CID 125475507
[(1S,2R)-2-bromo-3-fluorocyclohex-3-en-1-yl] acetate
CID 71662880
[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11155911
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11340622
[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate
CID 71662688
[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate
CID 101084589
(2-Bromocyclohex-3-en-1-yl) acetate
CID 129988164

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate (CID 125475502) is [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CCC=C(I)[C@@H]1Br.
What is the InChIKey of [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate?
The InChIKey is CXLYSUFQKVQVFR-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10BrIO2/c1-5(11)12-7-4-2-3-6(10)8(7)9/h3,7-8H,2,4H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate?
[(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate has a molecular weight of 344.97 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-bromo-3-iodocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 125475502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).