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

C10H9BrO4 — CID 117434831

IUPAC3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
SMILESO=CCCc1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C10H9BrO4/c11-8-9(13)6(2-1-3-12)4-7-10(8)15-5-14-7/h3-4,13H,1-2,5H2
InChIKeyXGKPZRZTCPGBRO-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.01
Rot. Bonds3

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

3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal (PubChem CID 117434831) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal.

Molecular Properties

Compound Name3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
PubChem CID117434831
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
SMILESO=CCCc1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C10H9BrO4/c11-8-9(13)6(2-1-3-12)4-7-10(8)15-5-14-7/h3-4,13H,1-2,5H2
InChIKeyXGKPZRZTCPGBRO-UHFFFAOYSA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.01
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-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
The IUPAC name of 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal (CID 117434831) is 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal.
What is the SMILES notation for 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
The canonical SMILES for 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal is O=CCCc1cc2c(c(Br)c1O)OCO2.
What is the InChIKey of 3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
The InChIKey is XGKPZRZTCPGBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/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-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal?
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal has a molecular weight of 273.08 g/mol, XLogP of 2.01, 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-1,3-benzodioxol-5-yl)propanal is sourced from PubChem (CID 117434831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).