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

C12H13BrO2 — CID 15700682

IUPAC5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
SMILESBrc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C12H13BrO2/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2
InChIKeyIHDBSVKJVTVJAM-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.88
Rot. Bonds

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

5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane] (PubChem CID 15700682) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
PubChem CID15700682
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
SMILESBrc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C12H13BrO2/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2
InChIKeyIHDBSVKJVTVJAM-UHFFFAOYSA-N
XLogP3.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]?
The IUPAC name of 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane] (CID 15700682) is 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane].
What is the SMILES notation for 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]?
The canonical SMILES for 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane] is Brc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]?
The InChIKey is IHDBSVKJVTVJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2.
What are the key properties of 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]?
5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane] has a molecular weight of 269.14 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane] is sourced from PubChem (CID 15700682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).