(5-bromooxan-2-yl) acetate

C7H11BrO3 — CID 91987610

IUPAC(5-bromooxan-2-yl) acetate
SMILESCC(=O)OC1CCC(Br)CO1
InChIInChI=1S/C7H11BrO3/c1-5(9)11-7-3-2-6(8)4-10-7/h6-7H,2-4H2,1H3
InChIKeyXTCOOKVNZBWODW-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.45
Rot. Bonds1

About (5-bromooxan-2-yl) acetate

(5-bromooxan-2-yl) acetate (PubChem CID 91987610) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is (5-bromooxan-2-yl) acetate.

Molecular Properties

Compound Name(5-bromooxan-2-yl) acetate
PubChem CID91987610
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name(5-bromooxan-2-yl) acetate
SMILESCC(=O)OC1CCC(Br)CO1
InChIInChI=1S/C7H11BrO3/c1-5(9)11-7-3-2-6(8)4-10-7/h6-7H,2-4H2,1H3
InChIKeyXTCOOKVNZBWODW-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(5R)-5-phenylmethoxyoxan-2-yl] acetate
CID 102211258
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
[(3S,4S,5R,6R)-4-acetyloxy-5-deuterio-6-methoxyoxan-3-yl] acetate
CID 10014199
[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate
CID 130427175
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S)-oxocan-3-yl] acetate
CID 92981900
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795

Frequently Asked Questions

What is the IUPAC name of (5-bromooxan-2-yl) acetate?
The IUPAC name of (5-bromooxan-2-yl) acetate (CID 91987610) is (5-bromooxan-2-yl) acetate.
What is the SMILES notation for (5-bromooxan-2-yl) acetate?
The canonical SMILES for (5-bromooxan-2-yl) acetate is CC(=O)OC1CCC(Br)CO1.
What is the InChIKey of (5-bromooxan-2-yl) acetate?
The InChIKey is XTCOOKVNZBWODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-5(9)11-7-3-2-6(8)4-10-7/h6-7H,2-4H2,1H3.
What are the key properties of (5-bromooxan-2-yl) acetate?
(5-bromooxan-2-yl) acetate has a molecular weight of 223.07 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromooxan-2-yl) acetate is sourced from PubChem (CID 91987610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).