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

C12H13BrO4 — CID 117484829

IUPAC3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCC(CC=O)c1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C12H13BrO4/c1-7(2-3-14)8-6-9-12(10(13)11(8)15)17-5-4-16-9/h3,6-7,15H,2,4-5H2,1H3
InChIKeyKLLMGQGJTPQHNY-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.62
Rot. Bonds3

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

3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (PubChem CID 117484829) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.

Molecular Properties

Compound Name3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
PubChem CID117484829
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCC(CC=O)c1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C12H13BrO4/c1-7(2-3-14)8-6-9-12(10(13)11(8)15)17-5-4-16-9/h3,6-7,15H,2,4-5H2,1H3
InChIKeyKLLMGQGJTPQHNY-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.62
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

3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117498256
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
2-(5-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117488073
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The IUPAC name of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (CID 117484829) is 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.
What is the SMILES notation for 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The canonical SMILES for 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is CC(CC=O)c1cc2c(c(Br)c1O)OCCO2.
What is the InChIKey of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The InChIKey is KLLMGQGJTPQHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(2-3-14)8-6-9-12(10(13)11(8)15)17-5-4-16-9/h3,6-7,15H,2,4-5H2,1H3.
What are the key properties of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal has a molecular weight of 301.14 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is sourced from PubChem (CID 117484829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).