1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol

C11H13ClO3 — CID 61083339

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
SMILESCC(O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C11H13ClO3/c1-7(13)8-5-10-11(6-9(8)12)15-4-2-3-14-10/h5-7,13H,2-4H2,1H3
InChIKeyJHQMEIYEMOHVDG-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.55
Rot. Bonds1

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol (PubChem CID 61083339) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
PubChem CID61083339
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
SMILESCC(O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C11H13ClO3/c1-7(13)8-5-10-11(6-9(8)12)15-4-2-3-14-10/h5-7,13H,2-4H2,1H3
InChIKeyJHQMEIYEMOHVDG-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-thiophen-2-ylmethanol
CID 61081382
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol
CID 61081975
7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828451
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol (CID 61083339) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol is CC(O)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
The InChIKey is JHQMEIYEMOHVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7(13)8-5-10-11(6-9(8)12)15-4-2-3-14-10/h5-7,13H,2-4H2,1H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol has a molecular weight of 228.67 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol is sourced from PubChem (CID 61083339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).