6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one

C13H13BrO3 — CID 172559859

IUPAC6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
SMILESO=C1OC2(CCCCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C13H13BrO3/c14-9-4-5-11-10(8-9)12(15)17-13(16-11)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
InChIKeyHLXDQYVLSOIKED-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.66
Rot. Bonds

About 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one

6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one (PubChem CID 172559859) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
PubChem CID172559859
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
SMILESO=C1OC2(CCCCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C13H13BrO3/c14-9-4-5-11-10(8-9)12(15)17-13(16-11)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
InChIKeyHLXDQYVLSOIKED-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 15700682
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one
CID 117274122
6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 124539354
5-bromo-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylic acid
CID 123873344
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
3-methylidene-1,5-dioxaspiro[5.6]dodecane-2,4-dione
CID 139694670
3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 21058291

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one?
The IUPAC name of 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one (CID 172559859) is 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one is O=C1OC2(CCCCC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one?
The InChIKey is HLXDQYVLSOIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-9-4-5-11-10(8-9)12(15)17-13(16-11)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2.
What are the key properties of 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one?
6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one has a molecular weight of 297.15 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 172559859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).