7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C14H16BrClO3 — CID 65158318

IUPAC7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Br)CC1CCCO1)OCCO2
InChIInChI=1S/C14H16BrClO3/c15-11(6-9-2-1-3-17-9)10-7-13-14(8-12(10)16)19-5-4-18-13/h7-9,11H,1-6H2
InChIKeyOJQUXNQTHWYNQN-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.12
Rot. Bonds3

About 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 65158318) has the molecular formula C14H16BrClO3 and a molecular weight of 347.64 g/mol. Its IUPAC name is 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID65158318
Molecular FormulaC14H16BrClO3
Molecular Weight347.64 g/mol
Exact Mass346.00
IUPAC Name7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Br)CC1CCCO1)OCCO2
InChIInChI=1S/C14H16BrClO3/c15-11(6-9-2-1-3-17-9)10-7-13-14(8-12(10)16)19-5-4-18-13/h7-9,11H,1-6H2
InChIKeyOJQUXNQTHWYNQN-UHFFFAOYSA-N
XLogP4.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444656
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]oxolane
CID 65157773
8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63444731
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
CID 65158018
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444788
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782

Frequently Asked Questions

What is the IUPAC name of 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 65158318) is 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Clc1cc2c(cc1C(Br)CC1CCCO1)OCCO2.
What is the InChIKey of 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is OJQUXNQTHWYNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO3/c15-11(6-9-2-1-3-17-9)10-7-13-14(8-12(10)16)19-5-4-18-13/h7-9,11H,1-6H2.
What are the key properties of 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 347.64 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 65158318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).