3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal

C11H11BrO3 — CID 117430265

IUPAC3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
SMILESO=CCCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C11H11BrO3/c12-9-7-11-10(14-4-5-15-11)6-8(9)2-1-3-13/h3,6-7H,1-2,4-5H2
InChIKeyVKISUEPXCKLROQ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.35
Rot. Bonds3

About 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal

3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal (PubChem CID 117430265) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
PubChem CID117430265
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
SMILESO=CCCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C11H11BrO3/c12-9-7-11-10(14-4-5-15-11)6-8(9)2-1-3-13/h3,6-7H,1-2,4-5H2
InChIKeyVKISUEPXCKLROQ-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal
CID 117498435
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
O-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117403795
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
CID 121002967

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal?
The IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal (CID 117430265) is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal.
What is the SMILES notation for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal?
The canonical SMILES for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal is O=CCCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal?
The InChIKey is VKISUEPXCKLROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-9-7-11-10(14-4-5-15-11)6-8(9)2-1-3-13/h3,6-7H,1-2,4-5H2.
What are the key properties of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal?
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal has a molecular weight of 271.11 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal is sourced from PubChem (CID 117430265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).