5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one

C12H11BrO3 — CID 117274122

IUPAC5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one
SMILESO=C1CCC2(CC1)Oc1ccc(Br)cc1O2
InChIInChI=1S/C12H11BrO3/c13-8-1-2-10-11(7-8)16-12(15-10)5-3-9(14)4-6-12/h1-2,7H,3-6H2
InChIKeyVHXINXLJXOAVGV-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.06
Rot. Bonds

About 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one

5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one (PubChem CID 117274122) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one.

Molecular Properties

Compound Name5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one
PubChem CID117274122
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one
SMILESO=C1CCC2(CC1)Oc1ccc(Br)cc1O2
InChIInChI=1S/C12H11BrO3/c13-8-1-2-10-11(7-8)16-12(15-10)5-3-9(14)4-6-12/h1-2,7H,3-6H2
InChIKeyVHXINXLJXOAVGV-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one?
The IUPAC name of 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one (CID 117274122) is 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one.
What is the SMILES notation for 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one?
The canonical SMILES for 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one is O=C1CCC2(CC1)Oc1ccc(Br)cc1O2.
What is the InChIKey of 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one?
The InChIKey is VHXINXLJXOAVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-8-1-2-10-11(7-8)16-12(15-10)5-3-9(14)4-6-12/h1-2,7H,3-6H2.
What are the key properties of 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one?
5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one has a molecular weight of 283.12 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one is sourced from PubChem (CID 117274122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).