(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate

C16H15BrO4 — CID 123230128

IUPAC(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
SMILESCC(=O)OC1CC2(CCC1=O)Cc1ccc(Br)cc1C2=O
InChIInChI=1S/C16H15BrO4/c1-9(18)21-14-8-16(5-4-13(14)19)7-10-2-3-11(17)6-12(10)15(16)20/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyXPPLCPLHVYNQHS-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.86
Rot. Bonds1

About (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate

(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate (PubChem CID 123230128) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate.

Molecular Properties

Compound Name(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
PubChem CID123230128
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
SMILESCC(=O)OC1CC2(CCC1=O)Cc1ccc(Br)cc1C2=O
InChIInChI=1S/C16H15BrO4/c1-9(18)21-14-8-16(5-4-13(14)19)7-10-2-3-11(17)6-12(10)15(16)20/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyXPPLCPLHVYNQHS-UHFFFAOYSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2'-methylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 71727953
(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 121276859
6-bromo-4'-hydroxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 78160991
6-bromospiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 58197205
6'-bromospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 58197583
(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol
CID 159438283
6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 78160893
6'-bromospiro[1,2,5,6,8,9-hexahydrobenzo[7]annulene-7,2'-3H-indene]-1'-one
CID 66584883
5-bromo-3-methylidenespiro[1H-indene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]
CID 118592324
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one
CID 67984264

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate?
The IUPAC name of (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate (CID 123230128) is (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate.
What is the SMILES notation for (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate?
The canonical SMILES for (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate is CC(=O)OC1CC2(CCC1=O)Cc1ccc(Br)cc1C2=O.
What is the InChIKey of (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate?
The InChIKey is XPPLCPLHVYNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-9(18)21-14-8-16(5-4-13(14)19)7-10-2-3-11(17)6-12(10)15(16)20/h2-3,6,14H,4-5,7-8H2,1H3.
What are the key properties of (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate?
(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate has a molecular weight of 351.20 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate is sourced from PubChem (CID 123230128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).