(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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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).