5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole

C10H11BrO4 — CID 91757134

IUPAC5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole
SMILESCOC(OC)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C10H11BrO4/c1-12-10(13-2)8-6(11)3-4-7-9(8)15-5-14-7/h3-4,10H,5H2,1-2H3
InChIKeyRGYIBHPUMNXVLL-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.47
Rot. Bonds3

About 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole

5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole (PubChem CID 91757134) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole
PubChem CID91757134
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole
SMILESCOC(OC)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C10H11BrO4/c1-12-10(13-2)8-6(11)3-4-7-9(8)15-5-14-7/h3-4,10H,5H2,1-2H3
InChIKeyRGYIBHPUMNXVLL-UHFFFAOYSA-N
XLogP2.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole (CID 91757134) is 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole is COC(OC)c1c(Br)ccc2c1OCO2.
What is the InChIKey of 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole?
The InChIKey is RGYIBHPUMNXVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-12-10(13-2)8-6(11)3-4-7-9(8)15-5-14-7/h3-4,10H,5H2,1-2H3.
What are the key properties of 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole?
5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole has a molecular weight of 275.10 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(dimethoxymethyl)-1,3-benzodioxole is sourced from PubChem (CID 91757134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).