3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol

C12H15BrO3 — CID 138966425

IUPAC3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol
SMILESCCC(O)(CC)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H15BrO3/c1-3-12(14,4-2)8-5-10-11(6-9(8)13)16-7-15-10/h5-6,14H,3-4,7H2,1-2H3
InChIKeyUIZNNRRXSDXCCG-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.19
Rot. Bonds3

About 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol

3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol (PubChem CID 138966425) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol
PubChem CID138966425
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol
SMILESCCC(O)(CC)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H15BrO3/c1-3-12(14,4-2)8-5-10-11(6-9(8)13)16-7-15-10/h5-6,14H,3-4,7H2,1-2H3
InChIKeyUIZNNRRXSDXCCG-UHFFFAOYSA-N
XLogP3.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol?
The IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol (CID 138966425) is 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol.
What is the SMILES notation for 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol?
The canonical SMILES for 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol is CCC(O)(CC)c1cc2c(cc1Br)OCO2.
What is the InChIKey of 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol?
The InChIKey is UIZNNRRXSDXCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-12(14,4-2)8-5-10-11(6-9(8)13)16-7-15-10/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol?
3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol has a molecular weight of 287.15 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzodioxol-5-yl)pentan-3-ol is sourced from PubChem (CID 138966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).