[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate

C8H10Br2O2 — CID 71662688

IUPAC[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC(Br)=C[C@@H]1Br
InChIInChI=1S/C8H10Br2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h4,7-8H,2-3H2,1H3/t7-,8-/m0/s1
InChIKeyJTMRQTRZQBHIHN-YUMQZZPRSA-N
MW297.97 g/mol
LogP2.75
Rot. Bonds1

About [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate

[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate (PubChem CID 71662688) has the molecular formula C8H10Br2O2 and a molecular weight of 297.97 g/mol. Its IUPAC name is [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate
PubChem CID71662688
Molecular FormulaC8H10Br2O2
Molecular Weight297.97 g/mol
Exact Mass295.90
IUPAC Name[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC(Br)=C[C@@H]1Br
InChIInChI=1S/C8H10Br2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h4,7-8H,2-3H2,1H3/t7-,8-/m0/s1
InChIKeyJTMRQTRZQBHIHN-YUMQZZPRSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.97
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 11639385
[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
CID 15529460
[(1S,2R)-2-bromo-3-chlorocyclohex-3-en-1-yl] acetate
CID 125475507
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 16749390
[(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
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11653578
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
1,3-Dibromo-5-ethoxycyclohexene
CID 141753515
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11340622
[(1R,2R,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11581485

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate (CID 71662688) is [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CCC(Br)=C[C@@H]1Br.
What is the InChIKey of [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate?
The InChIKey is JTMRQTRZQBHIHN-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10Br2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h4,7-8H,2-3H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate?
[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate has a molecular weight of 297.97 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 71662688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).