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

C16H13BrCl2O2 — CID 107099079

IUPAC6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1c(Cl)cccc1C(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H13BrCl2O2/c1-9-10(3-2-4-13(9)18)16(19)11-7-14-15(8-12(11)17)21-6-5-20-14/h2-4,7-8,16H,5-6H2,1H3
InChIKeyOWIXBBWGSVOTMS-UHFFFAOYSA-N
MW388.09 g/mol
LogP5.51
Rot. Bonds2

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

6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 107099079) has the molecular formula C16H13BrCl2O2 and a molecular weight of 388.09 g/mol. Its IUPAC name is 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID107099079
Molecular FormulaC16H13BrCl2O2
Molecular Weight388.09 g/mol
Exact Mass385.95
IUPAC Name6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1c(Cl)cccc1C(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H13BrCl2O2/c1-9-10(3-2-4-13(9)18)16(19)11-7-14-15(8-12(11)17)21-6-5-20-14/h2-4,7-8,16H,5-6H2,1H3
InChIKeyOWIXBBWGSVOTMS-UHFFFAOYSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.09
LogP ≤ 55.51
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-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81265650
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
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
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096141
6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434057
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 107099079) is 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1c(Cl)cccc1C(Cl)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is OWIXBBWGSVOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O2/c1-9-10(3-2-4-13(9)18)16(19)11-7-14-15(8-12(11)17)21-6-5-20-14/h2-4,7-8,16H,5-6H2,1H3.
What are the key properties of 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 388.09 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 107099079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).