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

C11H11ClO3 — CID 84690721

IUPAC1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
SMILESCCc1c(C(C)=O)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H11ClO3/c1-3-7-8(6(2)13)4-9(12)11-10(7)14-5-15-11/h4H,3,5H2,1-2H3
InChIKeyDLEFGHWZLIBRCA-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.83
Rot. Bonds2

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

1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone (PubChem CID 84690721) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
PubChem CID84690721
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
SMILESCCc1c(C(C)=O)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H11ClO3/c1-3-7-8(6(2)13)4-9(12)11-10(7)14-5-15-11/h4H,3,5H2,1-2H3
InChIKeyDLEFGHWZLIBRCA-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184
(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117478025
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117351760
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84799985
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
[1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 117387373
1-(5-chloro-3-ethyl-4-fluoro-2-hydroxyphenyl)ethanone;ethane
CID 145146839
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 117454652
1-(5-amino-2-chloro-4-ethylphenyl)ethanone
CID 131312926

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone (CID 84690721) is 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone is CCc1c(C(C)=O)cc(Cl)c2c1OCO2.
What is the InChIKey of 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is DLEFGHWZLIBRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-7-8(6(2)13)4-9(12)11-10(7)14-5-15-11/h4H,3,5H2,1-2H3.
What are the key properties of 1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone?
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 226.66 g/mol, XLogP of 2.83, 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-ethyl-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 84690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).