1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

C11H12O3 — CID 3702569

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H12O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKeyHRZXLSBBORQKLM-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.05
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (PubChem CID 3702569) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
PubChem CID3702569
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H12O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKeyHRZXLSBBORQKLM-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Vanillin
CID 1183
Ethylvanillin
CID 8467
Acetovanillone
CID 2214
Eugenyl benzoate
CID 62362
Veratraldehyde
CID 8419
Isovanillin
CID 12127
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
3',4'-Dimethoxyflavone
CID 688674
4-Ethoxy-3-methoxybenzaldehyde
CID 67116
Ethyl vanillin isobutyrate
CID 673160
6-Methoxy-alpha-tetralone
CID 14112

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (CID 3702569) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The InChIKey is HRZXLSBBORQKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one has a molecular weight of 192.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is sourced from PubChem (CID 3702569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).