[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate

C9H11BrO3 — CID 134996109

IUPAC[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@H]1[C@H]2Br
InChIInChI=1S/C9H11BrO3/c1-4(11)13-8-3-5-7(12)2-6(8)9(5)10/h5-6,8-9H,2-3H2,1H3/t5-,6-,8-,9+/m1/s1
InChIKeyQHBBKXOUWAYLEB-GCXDCGAKSA-N
MW247.09 g/mol
LogP1.29
Rot. Bonds1

About [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate

[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 134996109) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID134996109
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@H]1[C@H]2Br
InChIInChI=1S/C9H11BrO3/c1-4(11)13-8-3-5-7(12)2-6(8)9(5)10/h5-6,8-9H,2-3H2,1H3/t5-,6-,8-,9+/m1/s1
InChIKeyQHBBKXOUWAYLEB-GCXDCGAKSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate with MolForge

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Related Compounds

[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
CID 134849753
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
CID 130020157
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
CID 15140830
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
CID 102064517

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate (CID 134996109) is [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@H]1[C@H]2Br.
What is the InChIKey of [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is QHBBKXOUWAYLEB-GCXDCGAKSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-4(11)13-8-3-5-7(12)2-6(8)9(5)10/h5-6,8-9H,2-3H2,1H3/t5-,6-,8-,9+/m1/s1.
What are the key properties of [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate?
[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 247.09 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 134996109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).