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

C17H16Br2O2 — CID 63441237

IUPAC7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1ccccc1C(Br)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C17H16Br2O2/c1-11-5-2-3-6-12(11)17(19)13-9-15-16(10-14(13)18)21-8-4-7-20-15/h2-3,5-6,9-10,17H,4,7-8H2,1H3
InChIKeyZRQOAQWMVNSWON-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.40
Rot. Bonds2

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

7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63441237) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63441237
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1ccccc1C(Br)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C17H16Br2O2/c1-11-5-2-3-6-12(11)17(19)13-9-15-16(10-14(13)18)21-8-4-7-20-15/h2-3,5-6,9-10,17H,4,7-8H2,1H3
InChIKeyZRQOAQWMVNSWON-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.40
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-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
CID 43464699
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
CID 61087644
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
CID 61087646
7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 66477143
6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 65152583

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63441237) is 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1ccccc1C(Br)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is ZRQOAQWMVNSWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-11-5-2-3-6-12(11)17(19)13-9-15-16(10-14(13)18)21-8-4-7-20-15/h2-3,5-6,9-10,17H,4,7-8H2,1H3.
What are the key properties of 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 412.12 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63441237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).