1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone

C12H11BrO3 — CID 117454818

IUPAC1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone
SMILESCC(=O)c1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C12H11BrO3/c1-7(14)8-5-10-11(6-9(8)13)16-12(15-10)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyCVFNQOWASZVTPO-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.30
Rot. Bonds1

About 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone

1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone (PubChem CID 117454818) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone
PubChem CID117454818
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone
SMILESCC(=O)c1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C12H11BrO3/c1-7(14)8-5-10-11(6-9(8)13)16-12(15-10)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyCVFNQOWASZVTPO-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone?
The IUPAC name of 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone (CID 117454818) is 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone.
What is the SMILES notation for 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone?
The canonical SMILES for 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone is CC(=O)c1cc2c(cc1Br)OC1(CCC1)O2.
What is the InChIKey of 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone?
The InChIKey is CVFNQOWASZVTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-7(14)8-5-10-11(6-9(8)13)16-12(15-10)3-2-4-12/h5-6H,2-4H2,1H3.
What are the key properties of 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone?
1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone has a molecular weight of 283.12 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone is sourced from PubChem (CID 117454818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).