3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal

C10H9FO4 — CID 117302558

IUPAC3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
SMILESO=CCCc1cc2c(c(F)c1O)OCO2
InChIInChI=1S/C10H9FO4/c11-8-9(13)6(2-1-3-12)4-7-10(8)15-5-14-7/h3-4,13H,1-2,5H2
InChIKeyKRZIKZHBLSIARV-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.39
Rot. Bonds3

About 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal

3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal (PubChem CID 117302558) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal.

Molecular Properties

Compound Name3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
PubChem CID117302558
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
SMILESO=CCCc1cc2c(c(F)c1O)OCO2
InChIInChI=1S/C10H9FO4/c11-8-9(13)6(2-1-3-12)4-7-10(8)15-5-14-7/h3-4,13H,1-2,5H2
InChIKeyKRZIKZHBLSIARV-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.39
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

6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
4-fluoro-6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117324891
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
4-fluoro-6-(piperidin-4-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385671
7-(2-aminooxyethyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117329912
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
CID 117411632
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
CID 137488005

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
The IUPAC name of 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal (CID 117302558) is 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal.
What is the SMILES notation for 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
The canonical SMILES for 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal is O=CCCc1cc2c(c(F)c1O)OCO2.
What is the InChIKey of 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
The InChIKey is KRZIKZHBLSIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c11-8-9(13)6(2-1-3-12)4-7-10(8)15-5-14-7/h3-4,13H,1-2,5H2.
What are the key properties of 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal has a molecular weight of 212.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal is sourced from PubChem (CID 117302558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).