5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde

C12H11BrO4 — CID 117481527

IUPAC5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
SMILESCC(CC=O)c1cc(Br)c(C=O)c2c1OCO2
InChIInChI=1S/C12H11BrO4/c1-7(2-3-14)8-4-10(13)9(5-15)12-11(8)16-6-17-12/h3-5,7H,2,6H2,1H3
InChIKeyAGWQVIUBXLXXID-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.68
Rot. Bonds4

About 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde

5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117481527) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID117481527
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
SMILESCC(CC=O)c1cc(Br)c(C=O)c2c1OCO2
InChIInChI=1S/C12H11BrO4/c1-7(2-3-14)8-4-10(13)9(5-15)12-11(8)16-6-17-12/h3-5,7H,2,6H2,1H3
InChIKeyAGWQVIUBXLXXID-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
CID 84709614
5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117458705
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde (CID 117481527) is 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde is CC(CC=O)c1cc(Br)c(C=O)c2c1OCO2.
What is the InChIKey of 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is AGWQVIUBXLXXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-7(2-3-14)8-4-10(13)9(5-15)12-11(8)16-6-17-12/h3-5,7H,2,6H2,1H3.
What are the key properties of 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 299.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117481527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).