6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C12H13BrO4 — CID 117484756

IUPAC6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCC(O)Cc1cc(Br)c(C=O)c2c1OCCO2
InChIInChI=1S/C12H13BrO4/c1-7(15)4-8-5-10(13)9(6-14)12-11(8)16-2-3-17-12/h5-7,15H,2-4H2,1H3
InChIKeyUADFMNVSWUTYSD-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.96
Rot. Bonds3

About 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117484756) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117484756
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCC(O)Cc1cc(Br)c(C=O)c2c1OCCO2
InChIInChI=1S/C12H13BrO4/c1-7(15)4-8-5-10(13)9(6-14)12-11(8)16-2-3-17-12/h5-7,15H,2-4H2,1H3
InChIKeyUADFMNVSWUTYSD-UHFFFAOYSA-N
XLogP1.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.96
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

5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
CID 84709614
5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117458705
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117496828
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117358648
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117353690

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117484756) is 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is CC(O)Cc1cc(Br)c(C=O)c2c1OCCO2.
What is the InChIKey of 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is UADFMNVSWUTYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(15)4-8-5-10(13)9(6-14)12-11(8)16-2-3-17-12/h5-7,15H,2-4H2,1H3.
What are the key properties of 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 301.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117484756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).