5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine

C11H13BrO2 — CID 11780152

IUPAC5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCc1cccc2c1OCCO2
InChIInChI=1S/C11H13BrO2/c12-6-2-4-9-3-1-5-10-11(9)14-8-7-13-10/h1,3,5H,2,4,6-8H2
InChIKeyMHICZBWHHCHIBX-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.79
Rot. Bonds3

About 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine

5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 11780152) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID11780152
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCc1cccc2c1OCCO2
InChIInChI=1S/C11H13BrO2/c12-6-2-4-9-3-1-5-10-11(9)14-8-7-13-10/h1,3,5H,2,4,6-8H2
InChIKeyMHICZBWHHCHIBX-UHFFFAOYSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.79
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

5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
CID 117297659
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine;hydrochloride
CID 2795039
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
N-benzyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)pentanamide
CID 54570517
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanimidamide
CID 83676356
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine (CID 11780152) is 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine is BrCCCc1cccc2c1OCCO2.
What is the InChIKey of 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MHICZBWHHCHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-6-2-4-9-3-1-5-10-11(9)14-8-7-13-10/h1,3,5H,2,4,6-8H2.
What are the key properties of 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine?
5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 257.13 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 11780152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).