8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C10H10O4 — CID 84665244

IUPAC8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1ccc(CO)c2c1OCCO2
InChIInChI=1S/C10H10O4/c11-5-7-1-2-8(6-12)10-9(7)13-3-4-14-10/h1-2,5,12H,3-4,6H2
InChIKeyZHDSDTITATZXGI-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.76
Rot. Bonds2

About 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 84665244) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID84665244
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1ccc(CO)c2c1OCCO2
InChIInChI=1S/C10H10O4/c11-5-7-1-2-8(6-12)10-9(7)13-3-4-14-10/h1-2,5,12H,3-4,6H2
InChIKeyZHDSDTITATZXGI-UHFFFAOYSA-N
XLogP0.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.76
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

4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117410428
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117289542
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 84665244) is 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is O=Cc1ccc(CO)c2c1OCCO2.
What is the InChIKey of 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is ZHDSDTITATZXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-5-7-1-2-8(6-12)10-9(7)13-3-4-14-10/h1-2,5,12H,3-4,6H2.
What are the key properties of 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 194.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 84665244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).