7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H13Br2ClO2 — CID 63433244

IUPAC7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClC(c1cccc(Br)c1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H13Br2ClO2/c17-11-4-1-3-10(7-11)16(19)12-8-14-15(9-13(12)18)21-6-2-5-20-14/h1,3-4,7-9,16H,2,5-6H2
InChIKeyUGPKCATUOASUFS-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.70
Rot. Bonds2

About 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63433244) has the molecular formula C16H13Br2ClO2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63433244
Molecular FormulaC16H13Br2ClO2
Molecular Weight432.54 g/mol
Exact Mass429.90
IUPAC Name7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClC(c1cccc(Br)c1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H13Br2ClO2/c17-11-4-1-3-10(7-11)16(19)12-8-14-15(9-13(12)18)21-6-2-5-20-14/h1,3-4,7-9,16H,2,5-6H2
InChIKeyUGPKCATUOASUFS-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.70
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

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-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 114822441
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
1-bromo-2-[(3-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432172
6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114822442

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63433244) is 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is ClC(c1cccc(Br)c1)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is UGPKCATUOASUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO2/c17-11-4-1-3-10(7-11)16(19)12-8-14-15(9-13(12)18)21-6-2-5-20-14/h1,3-4,7-9,16H,2,5-6H2.
What are the key properties of 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 432.54 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63433244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).