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

C13H10BrClO3 — CID 61084213

IUPAC6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1ccoc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H10BrClO3/c14-10-6-12-11(17-3-4-18-12)5-9(10)13(15)8-1-2-16-7-8/h1-2,5-7,13H,3-4H2
InChIKeyRCZYFLCXUNOYDH-UHFFFAOYSA-N
MW329.58 g/mol
LogP4.14
Rot. Bonds2

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

6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 61084213) has the molecular formula C13H10BrClO3 and a molecular weight of 329.58 g/mol. Its IUPAC name is 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID61084213
Molecular FormulaC13H10BrClO3
Molecular Weight329.58 g/mol
Exact Mass327.95
IUPAC Name6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1ccoc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H10BrClO3/c14-10-6-12-11(17-3-4-18-12)5-9(10)13(15)8-1-2-16-7-8/h1-2,5-7,13H,3-4H2
InChIKeyRCZYFLCXUNOYDH-UHFFFAOYSA-N
XLogP4.14
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 54.14
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-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114822442
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan
CID 63433198
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(furan-3-yl)methanol
CID 61081789
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 114822441
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 107991454

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 61084213) is 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is ClC(c1ccoc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RCZYFLCXUNOYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO3/c14-10-6-12-11(17-3-4-18-12)5-9(10)13(15)8-1-2-16-7-8/h1-2,5-7,13H,3-4H2.
What are the key properties of 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 329.58 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61084213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).