1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol

C13H13BrO3 — CID 104809376

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H13BrO3/c1-2-3-4-5-11(15)9-6-10(14)13-12(7-9)16-8-17-13/h6-7,11,15H,4-5,8H2,1H3
InChIKeyQXPKSUXIIOFOSB-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.01
Rot. Bonds3

About 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol

1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol (PubChem CID 104809376) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
PubChem CID104809376
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H13BrO3/c1-2-3-4-5-11(15)9-6-10(14)13-12(7-9)16-8-17-13/h6-7,11,15H,4-5,8H2,1H3
InChIKeyQXPKSUXIIOFOSB-UHFFFAOYSA-N
XLogP3.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005945
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
(7-bromo-1,3-benzodioxol-5-yl)-(4-methylcyclohexyl)methanol
CID 64749374
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(5-bromothiophen-3-yl)hex-4-yn-1-ol
CID 105126513
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035117

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol (CID 104809376) is 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol is CC#CCCC(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol?
The InChIKey is QXPKSUXIIOFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-2-3-4-5-11(15)9-6-10(14)13-12(7-9)16-8-17-13/h6-7,11,15H,4-5,8H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol?
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol has a molecular weight of 297.15 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol is sourced from PubChem (CID 104809376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).