1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone

C10H12O3 — CID 147314799

IUPAC1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)C1C=CC2=C(C1)OCCO2
InChIInChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,8H,4-6H2,1H3
InChIKeyCYQRBSNGDIJWKY-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.41
Rot. Bonds1

About 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone

1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 147314799) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID147314799
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)C1C=CC2=C(C1)OCCO2
InChIInChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,8H,4-6H2,1H3
InChIKeyCYQRBSNGDIJWKY-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693452
2-Bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693471
2-Bromo-1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 88207288
2,3,7,8-Tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 90478086
7-Propan-2-yl-2,3,7,8-tetrahydro-1,4-benzodioxine
CID 130320647
6,7-Dimethyl-2,3,7,8-tetrahydro-1,4-benzodioxine
CID 144799116
1-(5-Methoxy-2,3,7,8-tetrahydro-1,4-benzodioxin-8-yl)ethanone
CID 153525484
1-(6-Bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 156787245
6-Ethyl-5-methyl-2,3,5,6-tetrahydro-1,4-benzodioxine
CID 163735194
1-(4,5,6-Trimethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 170746409
2-Methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 176654152
3-Methyl-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 176654157

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone (CID 147314799) is 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone is CC(=O)C1C=CC2=C(C1)OCCO2.
What is the InChIKey of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is CYQRBSNGDIJWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,8H,4-6H2,1H3.
What are the key properties of 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 180.20 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 147314799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).