(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione

C12H9BrO3 — CID 56642761

IUPAC(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione
SMILESO=C1OCC[C@]12Cc1cc(Br)ccc1C2=O
InChIInChI=1S/C12H9BrO3/c13-8-1-2-9-7(5-8)6-12(10(9)14)3-4-16-11(12)15/h1-2,5H,3-4,6H2/t12-/m1/s1
InChIKeyXSCFPQBVLLNGPK-GFCCVEGCSA-N
MW281.10 g/mol
LogP2.12
Rot. Bonds

About (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione

(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione (PubChem CID 56642761) has the molecular formula C12H9BrO3 and a molecular weight of 281.10 g/mol. Its IUPAC name is (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione
PubChem CID56642761
Molecular FormulaC12H9BrO3
Molecular Weight281.10 g/mol
Exact Mass279.97
IUPAC Name(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione
SMILESO=C1OCC[C@]12Cc1cc(Br)ccc1C2=O
InChIInChI=1S/C12H9BrO3/c13-8-1-2-9-7(5-8)6-12(10(9)14)3-4-16-11(12)15/h1-2,5H,3-4,6H2/t12-/m1/s1
InChIKeyXSCFPQBVLLNGPK-GFCCVEGCSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1'-phenylspiro[3H-indene-2,3'-pyrrolidine]-1,2'-dione
CID 132511016
5-bromospiro[3H-indene-2,4'-cyclopentene]-1-one
CID 155929540
5'-bromospiro[1,3-dioxane-5,2'-3H-indene]-1'-one
CID 23584321
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one
CID 175809702
(2R)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carbonitrile
CID 175573984
2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
CID 102052848
6-bromospiro[1H-indene-3,4'-oxane]-2-one
CID 58154272
(3Z)-6-bromo-3-(5-bromo-2,2-dimethyl-3H-inden-1-ylidene)-2,2-dimethyl-1H-indene
CID 16754305
7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621990
5-bromo-2,3-dihydroinden-1-one
CID 161015201
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
CID 134844255

Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione?
The IUPAC name of (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione (CID 56642761) is (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione?
The canonical SMILES for (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione is O=C1OCC[C@]12Cc1cc(Br)ccc1C2=O.
What is the InChIKey of (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione?
The InChIKey is XSCFPQBVLLNGPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H9BrO3/c13-8-1-2-9-7(5-8)6-12(10(9)14)3-4-16-11(12)15/h1-2,5H,3-4,6H2/t12-/m1/s1.
What are the key properties of (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione?
(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione has a molecular weight of 281.10 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 56642761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).