2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C12H15BrO3 — CID 13375620

IUPAC2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC1(C)OCc2cc(C(O)CBr)ccc2O1
InChIInChI=1S/C12H15BrO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7H2,1-2H3
InChIKeyGITBRNCKPSTIQQ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.76
Rot. Bonds2

About 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 13375620) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
PubChem CID13375620
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC1(C)OCc2cc(C(O)CBr)ccc2O1
InChIInChI=1S/C12H15BrO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7H2,1-2H3
InChIKeyGITBRNCKPSTIQQ-UHFFFAOYSA-N
XLogP2.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 13375620) is 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is CC1(C)OCc2cc(C(O)CBr)ccc2O1.
What is the InChIKey of 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The InChIKey is GITBRNCKPSTIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 287.15 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 13375620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).