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

C14H19BrO2 — CID 55199144

IUPAC6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19BrO2/c1-2-3-4-5-12(15)11-6-7-13-14(10-11)17-9-8-16-13/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyCNNFTFCECCVWBL-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.47
Rot. Bonds5

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

6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 55199144) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID55199144
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19BrO2/c1-2-3-4-5-12(15)11-6-7-13-14(10-11)17-9-8-16-13/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyCNNFTFCECCVWBL-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
(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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine (CID 55199144) is 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine is CCCCCC(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CNNFTFCECCVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-2-3-4-5-12(15)11-6-7-13-14(10-11)17-9-8-16-13/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine?
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 299.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 55199144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).