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

C11H13BrO2 — CID 61098299

IUPAC6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13BrO2/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7,9H,2,5-6H2,1H3
InChIKeyCCHIWGAPGPLWCR-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.30
Rot. Bonds2

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

6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 61098299) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID61098299
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCC(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13BrO2/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7,9H,2,5-6H2,1H3
InChIKeyCCHIWGAPGPLWCR-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.30
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-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 64720151
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63438440
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine (CID 61098299) is 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine is CCC(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CCHIWGAPGPLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 257.13 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61098299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).