1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one

C12H14O3 — CID 117294702

IUPAC1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)Cc1cc2c(c(C)c1C)OCO2
InChIInChI=1S/C12H14O3/c1-7(13)4-10-5-11-12(15-6-14-11)9(3)8(10)2/h5H,4,6H2,1-3H3
InChIKeyAUHKJHXCCHTKDE-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.16
Rot. Bonds2

About 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one

1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one (PubChem CID 117294702) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
PubChem CID117294702
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)Cc1cc2c(c(C)c1C)OCO2
InChIInChI=1S/C12H14O3/c1-7(13)4-10-5-11-12(15-6-14-11)9(3)8(10)2/h5H,4,6H2,1-3H3
InChIKeyAUHKJHXCCHTKDE-UHFFFAOYSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
1-[(6,7-dimethyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117314173
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296424
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4,6-dimethyl-1,3-benzodioxol-5-ol
CID 59638998
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one?
The IUPAC name of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one (CID 117294702) is 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one.
What is the SMILES notation for 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one?
The canonical SMILES for 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one is CC(=O)Cc1cc2c(c(C)c1C)OCO2.
What is the InChIKey of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one?
The InChIKey is AUHKJHXCCHTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(13)4-10-5-11-12(15-6-14-11)9(3)8(10)2/h5H,4,6H2,1-3H3.
What are the key properties of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one?
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one has a molecular weight of 206.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one is sourced from PubChem (CID 117294702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).