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

C11H9BrO4 — CID 117458705

IUPAC5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
SMILESCC(=O)Cc1cc(Br)c(C=O)c2c1OCO2
InChIInChI=1S/C11H9BrO4/c1-6(14)2-7-3-9(12)8(4-13)11-10(7)15-5-16-11/h3-4H,2,5H2,1H3
InChIKeyGOYSKNRMUXIMQV-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.12
Rot. Bonds3

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

5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117458705) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID117458705
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
SMILESCC(=O)Cc1cc(Br)c(C=O)c2c1OCO2
InChIInChI=1S/C11H9BrO4/c1-6(14)2-7-3-9(12)8(4-13)11-10(7)15-5-16-11/h3-4H,2,5H2,1H3
InChIKeyGOYSKNRMUXIMQV-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.12
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

5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
CID 84709614
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde (CID 117458705) is 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde is CC(=O)Cc1cc(Br)c(C=O)c2c1OCO2.
What is the InChIKey of 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is GOYSKNRMUXIMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-6(14)2-7-3-9(12)8(4-13)11-10(7)15-5-16-11/h3-4H,2,5H2,1H3.
What are the key properties of 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde?
5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 285.09 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117458705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).