5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

C11H10O4 — CID 84673869

IUPAC5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESCC(=O)c1ccc(C=O)c2c1OCCO2
InChIInChI=1S/C11H10O4/c1-7(13)9-3-2-8(6-12)10-11(9)15-5-4-14-10/h2-3,6H,4-5H2,1H3
InChIKeyGSJOSCNAHSTNCW-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.47
Rot. Bonds2

About 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (PubChem CID 84673869) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.

Molecular Properties

Compound Name5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
PubChem CID84673869
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESCC(=O)c1ccc(C=O)c2c1OCCO2
InChIInChI=1S/C11H10O4/c1-7(13)9-3-2-8(6-12)10-11(9)15-5-4-14-10/h2-3,6H,4-5H2,1H3
InChIKeyGSJOSCNAHSTNCW-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
CID 143543036
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
8-acetyl-1,2,3,4-tetrahydroquinoxaline-5-carbaldehyde
CID 13222185
3-acetyl-2-hydroxybenzaldehyde
CID 10975813
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117325928

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The IUPAC name of 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (CID 84673869) is 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.
What is the SMILES notation for 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The canonical SMILES for 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is CC(=O)c1ccc(C=O)c2c1OCCO2.
What is the InChIKey of 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The InChIKey is GSJOSCNAHSTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7(13)9-3-2-8(6-12)10-11(9)15-5-4-14-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde has a molecular weight of 206.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is sourced from PubChem (CID 84673869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).