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

C16H20BrClO2 — CID 63433207

IUPAC6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1cc2c(cc1Br)OCCO2)C1CCCCCC1
InChIInChI=1S/C16H20BrClO2/c17-13-10-15-14(19-7-8-20-15)9-12(13)16(18)11-5-3-1-2-4-6-11/h9-11,16H,1-8H2
InChIKeyZIMJRDJFELZFIE-UHFFFAOYSA-N
MW359.69 g/mol
LogP5.47
Rot. Bonds2

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

6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433207) has the molecular formula C16H20BrClO2 and a molecular weight of 359.69 g/mol. Its IUPAC name is 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63433207
Molecular FormulaC16H20BrClO2
Molecular Weight359.69 g/mol
Exact Mass358.03
IUPAC Name6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1cc2c(cc1Br)OCCO2)C1CCCCCC1
InChIInChI=1S/C16H20BrClO2/c17-13-10-15-14(19-7-8-20-15)9-12(13)16(18)11-5-3-1-2-4-6-11/h9-11,16H,1-8H2
InChIKeyZIMJRDJFELZFIE-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.69
LogP ≤ 55.47
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(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55047759
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182053
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
CID 43492667
[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
CID 65021044
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
5-bromo-7-[chloro(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543463
4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81474108
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63433207) is 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine is ClC(c1cc2c(cc1Br)OCCO2)C1CCCCCC1.
What is the InChIKey of 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZIMJRDJFELZFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO2/c17-13-10-15-14(19-7-8-20-15)9-12(13)16(18)11-5-3-1-2-4-6-11/h9-11,16H,1-8H2.
What are the key properties of 6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 359.69 g/mol, XLogP of 5.47, 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(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).