6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine

C13H17BrO2 — CID 61096500

IUPAC6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17BrO2/c1-2-3-4-11(14)10-5-6-12-13(9-10)16-8-7-15-12/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyYBVRRGZFZYJTGX-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.08
Rot. Bonds4

About 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine

6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 61096500) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID61096500
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17BrO2/c1-2-3-4-11(14)10-5-6-12-13(9-10)16-8-7-15-12/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyYBVRRGZFZYJTGX-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
CID 63895013
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine (CID 61096500) is 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine is CCCCC(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YBVRRGZFZYJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-2-3-4-11(14)10-5-6-12-13(9-10)16-8-7-15-12/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine?
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 285.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61096500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).