3-(5-bromo-1,3-benzodioxol-4-yl)butanal

C11H11BrO3 — CID 117430301

IUPAC3-(5-bromo-1,3-benzodioxol-4-yl)butanal
SMILESCC(CC=O)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C11H11BrO3/c1-7(4-5-13)10-8(12)2-3-9-11(10)15-6-14-9/h2-3,5,7H,4,6H2,1H3
InChIKeyYXIQICPJKGJFPU-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.87
Rot. Bonds3

About 3-(5-bromo-1,3-benzodioxol-4-yl)butanal

3-(5-bromo-1,3-benzodioxol-4-yl)butanal (PubChem CID 117430301) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzodioxol-4-yl)butanal.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzodioxol-4-yl)butanal
PubChem CID117430301
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(5-bromo-1,3-benzodioxol-4-yl)butanal
SMILESCC(CC=O)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C11H11BrO3/c1-7(4-5-13)10-8(12)2-3-9-11(10)15-6-14-9/h2-3,5,7H,4,6H2,1H3
InChIKeyYXIQICPJKGJFPU-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol
CID 102291795

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzodioxol-4-yl)butanal?
The IUPAC name of 3-(5-bromo-1,3-benzodioxol-4-yl)butanal (CID 117430301) is 3-(5-bromo-1,3-benzodioxol-4-yl)butanal.
What is the SMILES notation for 3-(5-bromo-1,3-benzodioxol-4-yl)butanal?
The canonical SMILES for 3-(5-bromo-1,3-benzodioxol-4-yl)butanal is CC(CC=O)c1c(Br)ccc2c1OCO2.
What is the InChIKey of 3-(5-bromo-1,3-benzodioxol-4-yl)butanal?
The InChIKey is YXIQICPJKGJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(4-5-13)10-8(12)2-3-9-11(10)15-6-14-9/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 3-(5-bromo-1,3-benzodioxol-4-yl)butanal?
3-(5-bromo-1,3-benzodioxol-4-yl)butanal has a molecular weight of 271.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzodioxol-4-yl)butanal is sourced from PubChem (CID 117430301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).