1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

C11H11ClO3 — CID 117325928

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C11H11ClO3/c1-7(13)8-3-4-9-11(10(8)12)15-6-2-5-14-9/h3-4H,2,5-6H2,1H3
InChIKeyRUXOKESRTWLMTH-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.70
Rot. Bonds1

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone (PubChem CID 117325928) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
PubChem CID117325928
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C11H11ClO3/c1-7(13)8-3-4-9-11(10(8)12)15-6-2-5-14-9/h3-4H,2,5-6H2,1H3
InChIKeyRUXOKESRTWLMTH-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone (CID 117325928) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone is CC(=O)c1ccc2c(c1Cl)OCCCO2.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The InChIKey is RUXOKESRTWLMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7(13)8-3-4-9-11(10(8)12)15-6-2-5-14-9/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone has a molecular weight of 226.66 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone is sourced from PubChem (CID 117325928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).