1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol

C14H19BrO3 — CID 65149748

IUPAC1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
SMILESCCCCC(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H19BrO3/c1-2-3-5-12(16)10-8-11(15)14-13(9-10)17-6-4-7-18-14/h8-9,12,16H,2-7H2,1H3
InChIKeyGDXIPKBZUXWFRI-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.83
Rot. Bonds4

About 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol (PubChem CID 65149748) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
PubChem CID65149748
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
SMILESCCCCC(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H19BrO3/c1-2-3-5-12(16)10-8-11(15)14-13(9-10)17-6-4-7-18-14/h8-9,12,16H,2-7H2,1H3
InChIKeyGDXIPKBZUXWFRI-UHFFFAOYSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035117
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 62389187
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-1-ol
CID 79415932
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol (CID 65149748) is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol is CCCCC(O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol?
The InChIKey is GDXIPKBZUXWFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-2-3-5-12(16)10-8-11(15)14-13(9-10)17-6-4-7-18-14/h8-9,12,16H,2-7H2,1H3.
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol?
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol has a molecular weight of 315.21 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol is sourced from PubChem (CID 65149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).