1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone

C11H12O3 — CID 83877982

IUPAC1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
SMILESCC(=O)c1cc(C)cc2c1OCOC2
InChIInChI=1S/C11H12O3/c1-7-3-9-5-13-6-14-11(9)10(4-7)8(2)12/h3-4H,5-6H2,1-2H3
InChIKeyZKBURHLGGGTIAJ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.06
Rot. Bonds1

About 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone

1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone (PubChem CID 83877982) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
PubChem CID83877982
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
SMILESCC(=O)c1cc(C)cc2c1OCOC2
InChIInChI=1S/C11H12O3/c1-7-3-9-5-13-6-14-11(9)10(4-7)8(2)12/h3-4H,5-6H2,1-2H3
InChIKeyZKBURHLGGGTIAJ-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-dimethyl-4H-1,3-benzodioxine
CID 89017859
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
CID 83901380
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
2-amino-2-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanol
CID 83884323
N-methyl-2-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanamine
CID 83883221
ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
CID 117429556
1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83903509
1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
CID 84666658
(6-fluoro-4H-1,3-benzodioxin-8-yl)-(4-methylpiperazin-1-yl)methanone
CID 139562785
1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83890476
N-(8-formyl-4H-1,3-benzodioxin-6-yl)acetamide
CID 84787737

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone?
The IUPAC name of 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone (CID 83877982) is 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone?
The canonical SMILES for 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone is CC(=O)c1cc(C)cc2c1OCOC2.
What is the InChIKey of 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone?
The InChIKey is ZKBURHLGGGTIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-3-9-5-13-6-14-11(9)10(4-7)8(2)12/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone?
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone has a molecular weight of 192.21 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone is sourced from PubChem (CID 83877982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).