7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol

C11H13ClO3 — CID 59435914

IUPAC7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol
SMILESCCC1(O)COc2ccc(Cl)cc2OC1
InChIInChI=1S/C11H13ClO3/c1-2-11(13)6-14-9-4-3-8(12)5-10(9)15-7-11/h3-5,13H,2,6-7H2,1H3
InChIKeyJBLIUWLLNLGVKZ-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.25
Rot. Bonds1

About 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol

7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol (PubChem CID 59435914) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol.

Molecular Properties

Compound Name7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol
PubChem CID59435914
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol
SMILESCCC1(O)COc2ccc(Cl)cc2OC1
InChIInChI=1S/C11H13ClO3/c1-2-11(13)6-14-9-4-3-8(12)5-10(9)15-7-11/h3-5,13H,2,6-7H2,1H3
InChIKeyJBLIUWLLNLGVKZ-UHFFFAOYSA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol?
The IUPAC name of 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol (CID 59435914) is 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol.
What is the SMILES notation for 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol?
The canonical SMILES for 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol is CCC1(O)COc2ccc(Cl)cc2OC1.
What is the InChIKey of 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol?
The InChIKey is JBLIUWLLNLGVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-11(13)6-14-9-4-3-8(12)5-10(9)15-7-11/h3-5,13H,2,6-7H2,1H3.
What are the key properties of 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol?
7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol has a molecular weight of 228.67 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-ethyl-2,4-dihydro-1,5-benzodioxepin-3-ol is sourced from PubChem (CID 59435914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).