6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine

C13H17BrO2 — CID 64720151

IUPAC6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(Br)CC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17BrO2/c1-9(7-10(2)14)11-3-4-12-13(8-11)16-6-5-15-12/h3-4,8-10H,5-7H2,1-2H3
InChIKeyHDSFFWOOQNLSRA-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.73
Rot. Bonds3

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

6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 64720151) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
PubChem CID64720151
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(Br)CC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17BrO2/c1-9(7-10(2)14)11-3-4-12-13(8-11)16-6-5-15-12/h3-4,8-10H,5-7H2,1-2H3
InChIKeyHDSFFWOOQNLSRA-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.73
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-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
CID 110371412
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine (CID 64720151) is 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine is CC(Br)CC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HDSFFWOOQNLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(7-10(2)14)11-3-4-12-13(8-11)16-6-5-15-12/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine?
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 285.18 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 64720151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).