6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde

C11H11BrO4 — CID 117462717

IUPAC6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1cc(Br)c(CCCO)c2c1OCO2
InChIInChI=1S/C11H11BrO4/c12-9-4-7(5-14)10-11(16-6-15-10)8(9)2-1-3-13/h4-5,13H,1-3,6H2
InChIKeyQBHCRSLLZCCDMZ-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.92
Rot. Bonds4

About 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde

6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117462717) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID117462717
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1cc(Br)c(CCCO)c2c1OCO2
InChIInChI=1S/C11H11BrO4/c12-9-4-7(5-14)10-11(16-6-15-10)8(9)2-1-3-13/h4-5,13H,1-3,6H2
InChIKeyQBHCRSLLZCCDMZ-UHFFFAOYSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde (CID 117462717) is 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde is O=Cc1cc(Br)c(CCCO)c2c1OCO2.
What is the InChIKey of 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is QBHCRSLLZCCDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-9-4-7(5-14)10-11(16-6-15-10)8(9)2-1-3-13/h4-5,13H,1-3,6H2.
What are the key properties of 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde?
6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 287.11 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117462717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).