3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal

C11H11BrO4 — CID 117462715

IUPAC3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
SMILESO=CCCc1c(O)c(Br)cc2c1OCCO2
InChIInChI=1S/C11H11BrO4/c12-8-6-9-11(16-5-4-15-9)7(10(8)14)2-1-3-13/h3,6,14H,1-2,4-5H2
InChIKeyGUOSKGKOIJELQO-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.06
Rot. Bonds3

About 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal

3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal (PubChem CID 117462715) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal.

Molecular Properties

Compound Name3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
PubChem CID117462715
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
SMILESO=CCCc1c(O)c(Br)cc2c1OCCO2
InChIInChI=1S/C11H11BrO4/c12-8-6-9-11(16-5-4-15-9)7(10(8)14)2-1-3-13/h3,6,14H,1-2,4-5H2
InChIKeyGUOSKGKOIJELQO-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
The IUPAC name of 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal (CID 117462715) is 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal.
What is the SMILES notation for 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
The canonical SMILES for 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal is O=CCCc1c(O)c(Br)cc2c1OCCO2.
What is the InChIKey of 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
The InChIKey is GUOSKGKOIJELQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-8-6-9-11(16-5-4-15-9)7(10(8)14)2-1-3-13/h3,6,14H,1-2,4-5H2.
What are the key properties of 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal has a molecular weight of 287.11 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal is sourced from PubChem (CID 117462715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).