1-(4-methyl-1,3-benzodioxol-2-yl)ethanone

C10H10O3 — CID 66981012

IUPAC1-(4-methyl-1,3-benzodioxol-2-yl)ethanone
SMILESCC(=O)C1Oc2cccc(C)c2O1
InChIInChI=1S/C10H10O3/c1-6-4-3-5-8-9(6)13-10(12-8)7(2)11/h3-5,10H,1-2H3
InChIKeyAMFBVJCKFXGMNK-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.68
Rot. Bonds1

About 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone

1-(4-methyl-1,3-benzodioxol-2-yl)ethanone (PubChem CID 66981012) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,3-benzodioxol-2-yl)ethanone
PubChem CID66981012
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1-(4-methyl-1,3-benzodioxol-2-yl)ethanone
SMILESCC(=O)C1Oc2cccc(C)c2O1
InChIInChI=1S/C10H10O3/c1-6-4-3-5-8-9(6)13-10(12-8)7(2)11/h3-5,10H,1-2H3
InChIKeyAMFBVJCKFXGMNK-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone?
The IUPAC name of 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone (CID 66981012) is 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone?
The canonical SMILES for 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone is CC(=O)C1Oc2cccc(C)c2O1.
What is the InChIKey of 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone?
The InChIKey is AMFBVJCKFXGMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-4-3-5-8-9(6)13-10(12-8)7(2)11/h3-5,10H,1-2H3.
What are the key properties of 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone?
1-(4-methyl-1,3-benzodioxol-2-yl)ethanone has a molecular weight of 178.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-benzodioxol-2-yl)ethanone is sourced from PubChem (CID 66981012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).