3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol

C10H11BrO3 — CID 22934598

IUPAC3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol
SMILESCc1ccc2c(c1)OC(O)(CBr)CO2
InChIInChI=1S/C10H11BrO3/c1-7-2-3-8-9(4-7)14-10(12,5-11)6-13-8/h2-4,12H,5-6H2,1H3
InChIKeyDPCWSEYRDQPBLY-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.85
Rot. Bonds1

About 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol

3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol (PubChem CID 22934598) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol.

Molecular Properties

Compound Name3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol
PubChem CID22934598
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol
SMILESCc1ccc2c(c1)OC(O)(CBr)CO2
InChIInChI=1S/C10H11BrO3/c1-7-2-3-8-9(4-7)14-10(12,5-11)6-13-8/h2-4,12H,5-6H2,1H3
InChIKeyDPCWSEYRDQPBLY-UHFFFAOYSA-N
XLogP1.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.85
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 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol?
The IUPAC name of 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol (CID 22934598) is 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol.
What is the SMILES notation for 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol?
The canonical SMILES for 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol is Cc1ccc2c(c1)OC(O)(CBr)CO2.
What is the InChIKey of 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol?
The InChIKey is DPCWSEYRDQPBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-7-2-3-8-9(4-7)14-10(12,5-11)6-13-8/h2-4,12H,5-6H2,1H3.
What are the key properties of 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol?
3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol has a molecular weight of 259.10 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-methyl-2H-1,4-benzodioxin-3-ol is sourced from PubChem (CID 22934598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).