1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone

C12H13ClO3 — CID 84702184

IUPAC1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)c1cc(Cl)c2c(c1C(C)C)OCO2
InChIInChI=1S/C12H13ClO3/c1-6(2)10-8(7(3)14)4-9(13)11-12(10)16-5-15-11/h4,6H,5H2,1-3H3
InChIKeyBHWDXJILHLHUQN-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.39
Rot. Bonds2

About 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone

1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone (PubChem CID 84702184) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
PubChem CID84702184
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)c1cc(Cl)c2c(c1C(C)C)OCO2
InChIInChI=1S/C12H13ClO3/c1-6(2)10-8(7(3)14)4-9(13)11-12(10)16-5-15-11/h4,6H,5H2,1-3H3
InChIKeyBHWDXJILHLHUQN-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
CID 84690721
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117395128
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117479462
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117495569
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117427946
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117450694
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423026
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone (CID 84702184) is 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone is CC(=O)c1cc(Cl)c2c(c1C(C)C)OCO2.
What is the InChIKey of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is BHWDXJILHLHUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-6(2)10-8(7(3)14)4-9(13)11-12(10)16-5-15-11/h4,6H,5H2,1-3H3.
What are the key properties of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone?
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 240.69 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 84702184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).